REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gtp_1_B DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA GESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDSARA DDARQLFVLA GAAEEGFMTA ELAGVIKRLW DATA SEQUENCE KDSGVQACFN RSREYQLNDS AAYYLNDLDR IAQPNYIPTQ QDVLRTRVKT DATA SEQUENCE TGIVETHFTF KDLHFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTD TSIILFLNKK DLFEEKIKKS DATA SEQUENCE PLTICYPEYA GSNTYEEAAA YIQCQFEDLN KRKDTKEIYT HFTCATDTKN DATA SEQUENCE VQFVFDAVTD VIIKNNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.289 176.300 -0.018 0.000 0.893 32 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 32 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 33 E N 0.222 120.386 120.200 -0.059 0.000 2.283 33 E HA 0.690 5.041 4.350 0.001 0.000 0.267 33 E C -0.521 175.965 176.600 -0.189 0.000 1.045 33 E CA -1.182 55.156 56.400 -0.103 0.000 0.884 33 E CB 2.510 32.160 29.700 -0.083 0.000 1.106 33 E HN 0.158 nan 8.360 nan 0.000 0.408 34 V N 2.441 122.179 119.914 -0.293 0.000 2.447 34 V HA 0.165 4.286 4.120 0.001 0.000 0.292 34 V C -0.350 175.643 176.094 -0.169 0.000 1.021 34 V CA -0.801 61.289 62.300 -0.351 0.000 0.850 34 V CB 1.478 32.796 31.823 -0.841 0.000 1.005 34 V HN 0.528 nan 8.190 nan 0.000 0.426 35 K N 4.368 124.750 120.400 -0.031 0.000 2.285 35 K HA 0.567 4.888 4.320 0.001 0.000 0.286 35 K C -1.075 175.597 176.600 0.120 0.000 1.072 35 K CA -0.500 55.850 56.287 0.106 0.000 0.913 35 K CB 0.906 33.465 32.500 0.099 0.000 1.067 35 K HN 0.511 nan 8.250 nan 0.000 0.479 36 L N 5.792 127.152 121.223 0.228 0.000 2.333 36 L HA 0.428 4.768 4.340 0.001 0.000 0.280 36 L C -1.767 175.230 176.870 0.212 0.000 1.004 36 L CA -0.750 54.220 54.840 0.215 0.000 0.820 36 L CB 1.317 43.585 42.059 0.349 0.000 1.247 36 L HN 0.496 nan 8.230 nan 0.000 0.416 37 L N 5.757 127.019 121.223 0.065 0.000 2.296 37 L HA 0.488 4.829 4.340 0.001 0.000 0.286 37 L C -0.757 176.067 176.870 -0.077 0.000 1.023 37 L CA -0.387 54.451 54.840 -0.002 0.000 0.812 37 L CB 1.478 43.458 42.059 -0.130 0.000 1.223 37 L HN 0.472 nan 8.230 nan 0.000 0.421 38 L N 5.287 126.461 121.223 -0.083 0.000 2.255 38 L HA 0.516 4.856 4.340 0.001 0.000 0.289 38 L C -0.203 176.501 176.870 -0.277 0.000 1.046 38 L CA 0.387 55.134 54.840 -0.156 0.000 0.816 38 L CB 0.562 42.560 42.059 -0.101 0.000 1.197 38 L HN 0.397 nan 8.230 nan 0.000 0.427 39 L N 2.324 123.338 121.223 -0.349 0.000 2.309 39 L HA 1.032 5.373 4.340 0.001 0.000 0.261 39 L C 0.264 176.755 176.870 -0.633 0.000 1.021 39 L CA -0.796 53.728 54.840 -0.527 0.000 0.823 39 L CB 2.289 44.087 42.059 -0.434 0.000 1.366 39 L HN 0.653 nan 8.230 nan 0.000 0.423 40 G N -0.011 108.453 108.800 -0.562 0.000 2.353 40 G HA2 0.413 4.373 3.960 0.001 0.000 0.308 40 G HA3 0.413 4.373 3.960 0.001 0.000 0.308 40 G C -1.425 173.450 174.900 -0.041 0.000 1.418 40 G CA -0.234 44.462 45.100 -0.673 0.000 0.966 40 G HN 0.818 nan 8.290 nan 0.000 0.638 41 A N -0.477 122.365 122.820 0.038 0.000 2.346 41 A HA 0.763 5.084 4.320 0.001 0.000 0.255 41 A C 1.440 179.088 177.584 0.107 0.000 1.113 41 A CA 0.797 52.922 52.037 0.147 0.000 0.798 41 A CB -0.204 18.895 19.000 0.165 0.000 1.073 41 A HN 2.434 nan 8.150 nan 0.000 0.502 42 G N -0.664 108.204 108.800 0.113 0.000 2.287 42 G HA2 0.358 4.319 3.960 0.001 0.000 0.235 42 G HA3 0.358 4.319 3.960 0.001 0.000 0.235 42 G C 0.176 175.118 174.900 0.069 0.000 1.258 42 G CA 0.647 45.801 45.100 0.090 0.000 0.884 42 G HN 0.993 nan 8.290 nan 0.000 0.518 43 E N 0.189 120.423 120.200 0.057 0.000 2.791 43 E HA -0.291 4.060 4.350 0.001 0.000 0.271 43 E C 1.470 178.094 176.600 0.041 0.000 1.044 43 E CA 0.806 57.234 56.400 0.047 0.000 0.814 43 E CB -1.808 27.922 29.700 0.050 0.000 1.400 43 E HN 0.734 nan 8.360 nan 0.000 0.423 44 S N -1.193 114.524 115.700 0.029 0.000 2.524 44 S HA 0.351 4.821 4.470 0.001 0.000 0.216 44 S C 1.480 176.088 174.600 0.013 0.000 0.987 44 S CA 0.486 58.697 58.200 0.018 0.000 0.909 44 S CB 1.189 64.381 63.200 -0.014 0.000 0.781 44 S HN 0.895 nan 8.310 nan 0.000 0.521 45 G N 1.300 110.106 108.800 0.009 0.000 2.164 45 G HA2 -0.181 3.779 3.960 0.001 0.000 0.154 45 G HA3 -0.181 3.779 3.960 0.001 0.000 0.154 45 G C 0.635 175.537 174.900 0.004 0.000 1.014 45 G CA 0.096 45.203 45.100 0.013 0.000 0.683 45 G HN 0.416 nan 8.290 nan 0.000 0.500 46 K N 0.581 120.970 120.400 -0.019 0.000 2.026 46 K HA -0.016 4.304 4.320 0.001 0.000 0.208 46 K C 2.540 179.126 176.600 -0.025 0.000 1.048 46 K CA 1.721 57.984 56.287 -0.040 0.000 0.929 46 K CB -0.233 32.227 32.500 -0.067 0.000 0.713 46 K HN 0.258 nan 8.250 nan 0.000 0.439 47 S N 0.346 116.039 115.700 -0.011 0.000 2.423 47 S HA -0.076 4.394 4.470 0.001 0.000 0.231 47 S C 1.860 176.451 174.600 -0.016 0.000 1.014 47 S CA 1.318 59.515 58.200 -0.005 0.000 0.965 47 S CB -0.182 63.026 63.200 0.014 0.000 0.785 47 S HN 0.347 nan 8.310 nan 0.000 0.495 48 T N 2.620 117.162 114.554 -0.020 0.000 2.777 48 T HA 0.046 4.396 4.350 0.001 0.000 0.266 48 T C 1.685 176.356 174.700 -0.048 0.000 1.040 48 T CA 0.736 62.814 62.100 -0.038 0.000 1.141 48 T CB -0.187 68.659 68.868 -0.037 0.000 0.868 48 T HN 0.255 nan 8.240 nan 0.000 0.444 49 I N 1.265 121.819 120.570 -0.027 0.000 2.286 49 I HA -0.103 4.068 4.170 0.001 0.000 0.248 49 I C 2.523 178.572 176.117 -0.114 0.000 1.115 49 I CA 0.972 62.248 61.300 -0.040 0.000 1.392 49 I CB -1.238 36.783 38.000 0.035 0.000 1.065 49 I HN 0.127 nan 8.210 nan 0.000 0.418 50 V N 1.091 120.956 119.914 -0.083 0.000 2.332 50 V HA -0.290 3.830 4.120 0.001 0.000 0.248 50 V C 2.515 178.534 176.094 -0.125 0.000 1.055 50 V CA 1.732 63.974 62.300 -0.096 0.000 1.038 50 V CB -0.688 31.111 31.823 -0.040 0.000 0.651 50 V HN 0.394 nan 8.190 nan 0.000 0.450 51 K N -0.540 119.816 120.400 -0.074 0.000 2.063 51 K HA -0.208 4.112 4.320 0.001 0.000 0.208 51 K C 2.317 178.845 176.600 -0.119 0.000 1.048 51 K CA 1.394 57.661 56.287 -0.033 0.000 0.928 51 K CB -0.227 32.282 32.500 0.015 0.000 0.713 51 K HN 0.442 nan 8.250 nan 0.000 0.442 52 Q N -0.068 119.629 119.800 -0.171 0.000 2.124 52 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 52 Q C 2.082 177.816 176.000 -0.443 0.000 0.977 52 Q CA 1.101 56.749 55.803 -0.258 0.000 0.850 52 Q CB -0.117 28.485 28.738 -0.225 0.000 0.901 52 Q HN 0.363 nan 8.270 nan 0.000 0.429 53 M N 0.694 119.985 119.600 -0.515 0.000 2.159 53 M HA -0.140 4.340 4.480 0.001 0.000 0.263 53 M C 2.456 178.368 176.300 -0.647 0.000 1.063 53 M CA 2.020 56.856 55.300 -0.774 0.000 1.110 53 M CB -1.346 30.686 32.600 -0.946 0.000 1.374 53 M HN 0.219 nan 8.290 nan 0.000 0.411 54 K N 0.768 120.903 120.400 -0.443 0.000 2.057 54 K HA -0.075 4.246 4.320 0.001 0.000 0.207 54 K C 1.892 178.244 176.600 -0.414 0.000 1.049 54 K CA 1.745 57.799 56.287 -0.388 0.000 0.931 54 K CB -1.369 30.898 32.500 -0.388 0.000 0.714 54 K HN 0.457 nan 8.250 nan 0.000 0.440 55 I N 0.154 120.485 120.570 -0.400 0.000 2.142 55 I HA -0.203 3.967 4.170 0.001 0.000 0.240 55 I C 2.552 178.452 176.117 -0.362 0.000 1.078 55 I CA 1.565 62.666 61.300 -0.333 0.000 1.343 55 I CB -0.218 37.650 38.000 -0.221 0.000 1.046 55 I HN 0.233 nan 8.210 nan 0.000 0.405 56 I N -0.364 119.891 120.570 -0.526 0.000 2.333 56 I HA -0.231 3.940 4.170 0.001 0.000 0.246 56 I C 2.166 177.893 176.117 -0.650 0.000 1.106 56 I CA 1.559 62.467 61.300 -0.653 0.000 1.411 56 I CB -0.432 36.986 38.000 -0.970 0.000 1.082 56 I HN 0.248 nan 8.210 nan 0.000 0.420 57 H N -0.496 118.312 119.070 -0.438 0.000 2.604 57 H HA 0.160 4.717 4.556 0.001 0.000 0.273 57 H C 0.781 175.988 175.328 -0.201 0.000 0.971 57 H CA 0.238 56.075 56.048 -0.352 0.000 1.249 57 H CB 0.595 30.027 29.762 -0.549 0.000 1.449 57 H HN 0.061 nan 8.280 nan 0.000 0.512 58 E N 0.647 120.760 120.200 -0.145 0.000 2.685 58 E HA 0.348 4.699 4.350 0.001 0.000 0.208 58 E C -0.050 176.464 176.600 -0.143 0.000 0.996 58 E CA 0.103 56.442 56.400 -0.102 0.000 1.054 58 E CB 0.776 30.417 29.700 -0.097 0.000 1.075 58 E HN 0.412 nan 8.360 nan 0.000 0.460 59 A N 0.458 123.186 122.820 -0.154 0.000 2.546 59 A HA 0.035 4.356 4.320 0.001 0.000 0.295 59 A C 0.874 178.357 177.584 -0.167 0.000 1.455 59 A CA 0.751 52.708 52.037 -0.134 0.000 0.730 59 A CB -2.130 16.823 19.000 -0.080 0.000 1.111 59 A HN 0.840 nan 8.150 nan 0.000 0.411 60 G N -1.359 107.309 108.800 -0.220 0.000 2.855 60 G HA2 0.049 4.010 3.960 0.001 0.000 0.352 60 G HA3 0.049 4.010 3.960 0.001 0.000 0.352 60 G C -0.455 174.280 174.900 -0.275 0.000 1.415 60 G CA 0.093 45.079 45.100 -0.191 0.000 0.871 60 G HN 1.770 nan 8.290 nan 0.000 0.543 61 Y N 1.034 121.285 120.300 -0.083 0.000 2.335 61 Y HA 0.567 5.118 4.550 0.001 0.000 0.338 61 Y C 1.189 177.058 175.900 -0.052 0.000 0.977 61 Y CA 0.118 58.179 58.100 -0.066 0.000 1.114 61 Y CB 1.912 40.320 38.460 -0.087 0.000 1.182 61 Y HN 0.983 nan 8.280 nan 0.000 0.463 62 S N 1.391 117.157 115.700 0.110 0.000 2.634 62 S HA 0.080 4.550 4.470 0.001 0.000 0.261 62 S C 1.199 175.828 174.600 0.048 0.000 1.271 62 S CA -0.405 57.826 58.200 0.052 0.000 0.985 62 S CB 1.192 64.408 63.200 0.027 0.000 0.968 62 S HN 0.890 nan 8.310 nan 0.000 0.568 63 E N 0.296 120.504 120.200 0.013 0.000 2.077 63 E HA -0.228 4.122 4.350 0.001 0.000 0.193 63 E C 1.903 178.493 176.600 -0.016 0.000 0.989 63 E CA 1.470 57.863 56.400 -0.012 0.000 0.800 63 E CB -0.229 29.460 29.700 -0.019 0.000 0.746 63 E HN 0.871 nan 8.360 nan 0.000 0.452 64 E N -0.324 119.874 120.200 -0.003 0.000 2.106 64 E HA -0.210 4.141 4.350 0.001 0.000 0.192 64 E C 2.100 178.704 176.600 0.006 0.000 0.984 64 E CA 1.359 57.753 56.400 -0.010 0.000 0.806 64 E CB 0.058 29.754 29.700 -0.007 0.000 0.750 64 E HN 0.380 nan 8.360 nan 0.000 0.458 65 E N -0.029 120.204 120.200 0.056 0.000 2.107 65 E HA -0.160 4.191 4.350 0.001 0.000 0.191 65 E C 1.972 178.656 176.600 0.141 0.000 0.982 65 E CA 1.197 57.675 56.400 0.130 0.000 0.809 65 E CB -1.137 28.716 29.700 0.256 0.000 0.756 65 E HN 0.419 nan 8.360 nan 0.000 0.459 66 C N 0.658 119.998 119.300 0.066 0.000 2.425 66 C HA -0.080 4.380 4.460 0.001 0.000 0.277 66 C C 2.943 177.892 174.990 -0.068 0.000 1.280 66 C CA 1.253 60.255 59.018 -0.026 0.000 1.744 66 C CB -0.527 27.158 27.740 -0.092 0.000 1.989 66 C HN 0.584 nan 8.230 nan 0.000 0.491 67 K N -0.144 120.198 120.400 -0.097 0.000 2.209 67 K HA -0.142 4.179 4.320 0.001 0.000 0.204 67 K C 2.050 178.554 176.600 -0.161 0.000 1.048 67 K CA 1.171 57.361 56.287 -0.163 0.000 0.940 67 K CB -0.736 31.686 32.500 -0.131 0.000 0.729 67 K HN 0.763 nan 8.250 nan 0.000 0.451 68 Q N -1.102 118.627 119.800 -0.117 0.000 2.436 68 Q HA 0.022 4.362 4.340 0.001 0.000 0.209 68 Q C 1.482 177.305 176.000 -0.294 0.000 0.965 68 Q CA 1.061 56.746 55.803 -0.197 0.000 0.910 68 Q CB -0.444 28.173 28.738 -0.203 0.000 0.980 68 Q HN 0.832 nan 8.270 nan 0.000 0.491 69 Y N -0.076 120.103 120.300 -0.202 0.000 2.482 69 Y HA 0.168 4.719 4.550 0.001 0.000 0.270 69 Y C 2.103 177.850 175.900 -0.254 0.000 1.152 69 Y CA 0.325 58.302 58.100 -0.206 0.000 1.292 69 Y CB 0.147 38.480 38.460 -0.212 0.000 1.070 69 Y HN 0.129 nan 8.280 nan 0.000 0.528 70 K N 1.201 121.473 120.400 -0.214 0.000 2.015 70 K HA -0.322 3.998 4.320 0.001 0.000 0.220 70 K C 2.307 178.619 176.600 -0.481 0.000 1.055 70 K CA 2.081 58.129 56.287 -0.399 0.000 0.951 70 K CB -0.444 31.792 32.500 -0.439 0.000 0.725 70 K HN 0.247 nan 8.250 nan 0.000 0.449 71 A N 0.176 122.796 122.820 -0.333 0.000 1.948 71 A HA -0.162 4.159 4.320 0.001 0.000 0.220 71 A C 2.273 179.776 177.584 -0.136 0.000 1.177 71 A CA 2.078 53.995 52.037 -0.201 0.000 0.636 71 A CB -0.697 18.212 19.000 -0.152 0.000 0.815 71 A HN 0.234 nan 8.150 nan 0.000 0.449 72 V N -0.822 119.011 119.914 -0.135 0.000 2.379 72 V HA -0.179 3.941 4.120 0.001 0.000 0.245 72 V C 2.525 178.547 176.094 -0.120 0.000 1.044 72 V CA 1.677 63.933 62.300 -0.072 0.000 1.036 72 V CB -0.685 31.146 31.823 0.013 0.000 0.664 72 V HN 0.365 nan 8.190 nan 0.000 0.453 73 V N -0.725 119.072 119.914 -0.195 0.000 2.287 73 V HA -0.273 3.847 4.120 0.001 0.000 0.248 73 V C 2.344 178.244 176.094 -0.324 0.000 1.053 73 V CA 2.106 64.152 62.300 -0.423 0.000 1.027 73 V CB -0.763 30.865 31.823 -0.325 0.000 0.646 73 V HN 0.482 nan 8.190 nan 0.000 0.447 74 Y N 0.265 120.446 120.300 -0.198 0.000 2.145 74 Y HA -0.198 4.353 4.550 0.001 0.000 0.286 74 Y C 2.984 178.791 175.900 -0.156 0.000 1.145 74 Y CA 1.293 59.291 58.100 -0.169 0.000 1.148 74 Y CB -1.403 37.000 38.460 -0.095 0.000 0.981 74 Y HN 0.271 nan 8.280 nan 0.000 0.507 75 S N 0.026 115.748 115.700 0.037 0.000 2.370 75 S HA -0.228 4.242 4.470 0.001 0.000 0.226 75 S C 1.879 176.459 174.600 -0.033 0.000 1.033 75 S CA 1.760 59.959 58.200 -0.001 0.000 1.011 75 S CB -0.537 62.658 63.200 -0.007 0.000 0.852 75 S HN 0.621 nan 8.310 nan 0.000 0.457 76 N N -0.348 118.303 118.700 -0.082 0.000 2.058 76 N HA -0.096 4.645 4.740 0.001 0.000 0.191 76 N C 1.757 177.221 175.510 -0.076 0.000 1.037 76 N CA 1.806 54.812 53.050 -0.072 0.000 0.848 76 N CB -0.326 38.092 38.487 -0.115 0.000 1.021 76 N HN 0.400 nan 8.380 nan 0.000 0.422 77 T N 1.603 116.054 114.554 -0.171 0.000 2.652 77 T HA -0.099 4.251 4.350 0.001 0.000 0.267 77 T C 2.023 176.664 174.700 -0.099 0.000 1.039 77 T CA 0.903 62.922 62.100 -0.136 0.000 1.153 77 T CB -0.277 68.491 68.868 -0.167 0.000 0.863 77 T HN 0.168 nan 8.240 nan 0.000 0.428 78 I N 1.392 121.912 120.570 -0.084 0.000 2.179 78 I HA -0.232 3.938 4.170 0.001 0.000 0.242 78 I C 3.433 179.512 176.117 -0.064 0.000 1.088 78 I CA 1.833 63.083 61.300 -0.084 0.000 1.357 78 I CB -0.784 37.175 38.000 -0.070 0.000 1.051 78 I HN 0.312 nan 8.210 nan 0.000 0.409 79 Q N -0.074 119.709 119.800 -0.029 0.000 2.226 79 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 79 Q C 2.234 178.251 176.000 0.028 0.000 0.975 79 Q CA 2.154 57.960 55.803 0.005 0.000 0.866 79 Q CB -1.064 27.690 28.738 0.027 0.000 0.915 79 Q HN 0.514 nan 8.270 nan 0.000 0.440 80 S N -0.054 115.659 115.700 0.022 0.000 2.345 80 S HA -0.048 4.423 4.470 0.001 0.000 0.219 80 S C 1.971 176.605 174.600 0.056 0.000 1.031 80 S CA 1.054 59.288 58.200 0.057 0.000 0.984 80 S CB -0.254 62.969 63.200 0.039 0.000 0.874 80 S HN 0.647 nan 8.310 nan 0.000 0.451 81 I N 2.001 122.566 120.570 -0.009 0.000 2.286 81 I HA -0.086 4.085 4.170 0.001 0.000 0.248 81 I C 1.806 177.925 176.117 0.004 0.000 1.115 81 I CA 1.021 62.330 61.300 0.015 0.000 1.392 81 I CB -0.327 37.656 38.000 -0.028 0.000 1.065 81 I HN 0.272 nan 8.210 nan 0.000 0.418 82 I N 0.329 120.862 120.570 -0.061 0.000 2.163 82 I HA -0.350 3.821 4.170 0.001 0.000 0.243 82 I C 2.562 178.712 176.117 0.054 0.000 1.085 82 I CA 1.495 62.739 61.300 -0.094 0.000 1.347 82 I CB -0.621 37.314 38.000 -0.109 0.000 1.044 82 I HN 0.301 nan 8.210 nan 0.000 0.408 83 A N 0.885 123.754 122.820 0.081 0.000 1.933 83 A HA -0.186 4.134 4.320 0.001 0.000 0.218 83 A C 2.239 179.825 177.584 0.003 0.000 1.175 83 A CA 1.509 53.605 52.037 0.099 0.000 0.628 83 A CB -0.791 18.319 19.000 0.185 0.000 0.814 83 A HN 0.423 nan 8.150 nan 0.000 0.444 84 I N -0.605 120.016 120.570 0.087 0.000 2.252 84 I HA -0.236 3.934 4.170 0.001 0.000 0.245 84 I C 2.258 178.357 176.117 -0.031 0.000 1.102 84 I CA 1.256 62.586 61.300 0.049 0.000 1.385 84 I CB -0.319 37.841 38.000 0.267 0.000 1.064 84 I HN 0.282 nan 8.210 nan 0.000 0.414 85 I N 0.335 120.942 120.570 0.061 0.000 2.252 85 I HA -0.237 3.934 4.170 0.001 0.000 0.245 85 I C 2.733 178.900 176.117 0.083 0.000 1.102 85 I CA 1.226 62.591 61.300 0.109 0.000 1.385 85 I CB -0.327 37.802 38.000 0.215 0.000 1.064 85 I HN 0.111 nan 8.210 nan 0.000 0.414 86 R N 0.659 121.223 120.500 0.106 0.000 2.081 86 R HA -0.151 4.189 4.340 0.001 0.000 0.235 86 R C 2.468 178.714 176.300 -0.090 0.000 1.131 86 R CA 1.511 57.644 56.100 0.055 0.000 0.960 86 R CB -0.488 29.860 30.300 0.079 0.000 0.856 86 R HN 0.364 nan 8.270 nan 0.000 0.436 87 A N 1.052 123.721 122.820 -0.251 0.000 1.940 87 A HA -0.215 4.105 4.320 0.001 0.000 0.219 87 A C 2.171 179.612 177.584 -0.238 0.000 1.176 87 A CA 1.561 53.355 52.037 -0.405 0.000 0.631 87 A CB -0.474 17.847 19.000 -1.132 0.000 0.814 87 A HN 0.224 nan 8.150 nan 0.000 0.446 88 M N -0.716 118.763 119.600 -0.201 0.000 2.108 88 M HA -0.151 4.330 4.480 0.001 0.000 0.261 88 M C 2.325 178.538 176.300 -0.144 0.000 1.066 88 M CA 1.574 56.766 55.300 -0.181 0.000 1.107 88 M CB -0.715 31.723 32.600 -0.270 0.000 1.356 88 M HN 0.523 nan 8.290 nan 0.000 0.406 89 G N -0.154 108.581 108.800 -0.108 0.000 2.421 89 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 89 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 89 G C 1.692 176.554 174.900 -0.064 0.000 1.171 89 G CA 0.568 45.623 45.100 -0.075 0.000 0.775 89 G HN 0.350 nan 8.290 nan 0.000 0.543 90 R N -0.358 120.103 120.500 -0.064 0.000 2.073 90 R HA 0.094 4.435 4.340 0.001 0.000 0.234 90 R C 2.354 178.633 176.300 -0.035 0.000 1.134 90 R CA 0.914 56.987 56.100 -0.044 0.000 0.952 90 R CB -0.363 29.913 30.300 -0.040 0.000 0.850 90 R HN 0.347 nan 8.270 nan 0.000 0.433 91 L N 0.853 122.049 121.223 -0.046 0.000 2.591 91 L HA 0.007 4.347 4.340 0.001 0.000 0.228 91 L C 0.157 177.005 176.870 -0.036 0.000 1.133 91 L CA 0.006 54.831 54.840 -0.026 0.000 0.880 91 L CB 0.185 42.239 42.059 -0.010 0.000 1.033 91 L HN -0.068 nan 8.230 nan 0.000 0.450 92 K N 0.423 120.791 120.400 -0.053 0.000 3.257 92 K HA -0.164 4.157 4.320 0.001 0.000 0.270 92 K C -0.125 176.435 176.600 -0.068 0.000 0.984 92 K CA 0.801 57.054 56.287 -0.056 0.000 0.739 92 K CB -3.024 29.456 32.500 -0.034 0.000 1.351 92 K HN 0.413 nan 8.250 nan 0.000 0.463 93 I N 0.969 121.477 120.570 -0.103 0.000 2.336 93 I HA 0.271 4.442 4.170 0.001 0.000 0.292 93 I C 0.470 176.476 176.117 -0.186 0.000 0.991 93 I CA -0.896 60.336 61.300 -0.114 0.000 1.227 93 I CB 1.246 39.182 38.000 -0.107 0.000 1.366 93 I HN 0.167 nan 8.210 nan 0.000 0.466 94 D N 5.153 125.478 120.400 -0.126 0.000 2.362 94 D HA 0.229 4.869 4.640 0.001 0.000 0.242 94 D C -0.233 175.978 176.300 -0.149 0.000 1.132 94 D CA 0.144 54.073 54.000 -0.118 0.000 0.907 94 D CB 0.624 41.413 40.800 -0.018 0.000 1.195 94 D HN 0.059 nan 8.370 nan 0.000 0.429 95 F N 0.318 120.276 119.950 0.014 0.000 2.450 95 F HA 0.235 4.762 4.527 0.001 0.000 0.339 95 F C 1.922 177.725 175.800 0.005 0.000 1.146 95 F CA -0.078 57.930 58.000 0.013 0.000 1.267 95 F CB 0.554 39.563 39.000 0.015 0.000 1.178 95 F HN 0.394 nan 8.300 nan 0.000 0.585 96 G N 0.324 109.262 108.800 0.230 0.000 2.418 96 G HA2 -0.153 3.808 3.960 0.001 0.000 0.217 96 G HA3 -0.153 3.808 3.960 0.001 0.000 0.217 96 G C -0.062 174.895 174.900 0.095 0.000 1.158 96 G CA 0.781 45.950 45.100 0.115 0.000 0.771 96 G HN 0.547 nan 8.290 nan 0.000 0.545 97 D N -1.025 119.433 120.400 0.097 0.000 2.593 97 D HA 0.282 4.922 4.640 0.001 0.000 0.251 97 D C 1.384 177.696 176.300 0.020 0.000 1.140 97 D CA -0.090 53.933 54.000 0.039 0.000 0.855 97 D CB 1.820 42.618 40.800 -0.003 0.000 1.267 97 D HN 0.078 nan 8.370 nan 0.000 0.532 98 S N 2.192 117.912 115.700 0.034 0.000 2.507 98 S HA -0.086 4.384 4.470 0.001 0.000 0.235 98 S C 1.873 176.440 174.600 -0.055 0.000 0.988 98 S CA 0.686 58.905 58.200 0.031 0.000 0.944 98 S CB -0.067 63.163 63.200 0.051 0.000 0.762 98 S HN 0.470 nan 8.310 nan 0.000 0.526 99 A N 2.438 125.212 122.820 -0.076 0.000 2.070 99 A HA -0.036 4.285 4.320 0.001 0.000 0.220 99 A C 2.231 179.703 177.584 -0.186 0.000 1.159 99 A CA 0.804 52.782 52.037 -0.100 0.000 0.656 99 A CB -0.422 18.534 19.000 -0.074 0.000 0.800 99 A HN 0.385 nan 8.150 nan 0.000 0.453 100 R N -0.266 120.036 120.500 -0.330 0.000 2.237 100 R HA 0.004 4.344 4.340 0.001 0.000 0.219 100 R C 2.219 178.112 176.300 -0.679 0.000 1.080 100 R CA 1.067 56.814 56.100 -0.589 0.000 0.995 100 R CB -1.017 28.693 30.300 -0.984 0.000 0.875 100 R HN 0.546 nan 8.270 nan 0.000 0.462 101 A N 1.366 123.917 122.820 -0.447 0.000 1.902 101 A HA -0.230 4.091 4.320 0.001 0.000 0.217 101 A C 1.929 179.471 177.584 -0.070 0.000 1.181 101 A CA 1.906 53.857 52.037 -0.143 0.000 0.623 101 A CB -0.495 18.529 19.000 0.040 0.000 0.818 101 A HN 0.229 nan 8.150 nan 0.000 0.443 102 D N -0.222 120.129 120.400 -0.082 0.000 2.117 102 D HA -0.147 4.493 4.640 0.001 0.000 0.197 102 D C 1.283 177.556 176.300 -0.046 0.000 0.987 102 D CA 1.504 55.479 54.000 -0.043 0.000 0.829 102 D CB -0.189 40.584 40.800 -0.045 0.000 0.961 102 D HN 0.366 nan 8.370 nan 0.000 0.460 103 D N -0.356 119.985 120.400 -0.099 0.000 2.123 103 D HA -0.122 4.519 4.640 0.001 0.000 0.196 103 D C 1.936 178.208 176.300 -0.046 0.000 0.992 103 D CA 1.435 55.383 54.000 -0.087 0.000 0.833 103 D CB -0.502 40.218 40.800 -0.133 0.000 0.954 103 D HN 0.308 nan 8.370 nan 0.000 0.455 104 A N 1.157 123.960 122.820 -0.029 0.000 1.930 104 A HA -0.197 4.124 4.320 0.001 0.000 0.217 104 A C 2.104 179.828 177.584 0.233 0.000 1.175 104 A CA 1.631 53.740 52.037 0.119 0.000 0.627 104 A CB -0.437 18.730 19.000 0.279 0.000 0.815 104 A HN 0.321 nan 8.150 nan 0.000 0.443 105 R N -1.151 119.458 120.500 0.180 0.000 2.073 105 R HA -0.093 4.247 4.340 0.001 0.000 0.229 105 R C 2.159 178.552 176.300 0.156 0.000 1.120 105 R CA 1.368 57.593 56.100 0.208 0.000 0.967 105 R CB -0.540 29.829 30.300 0.115 0.000 0.862 105 R HN 0.388 nan 8.270 nan 0.000 0.436 106 Q N 1.289 121.131 119.800 0.070 0.000 2.096 106 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 106 Q C 2.006 178.009 176.000 0.006 0.000 0.982 106 Q CA 1.470 57.290 55.803 0.029 0.000 0.850 106 Q CB -0.371 28.364 28.738 -0.006 0.000 0.901 106 Q HN 0.344 nan 8.270 nan 0.000 0.422 107 L N -0.627 120.575 121.223 -0.035 0.000 2.013 107 L HA -0.189 4.152 4.340 0.001 0.000 0.212 107 L C 1.862 178.618 176.870 -0.191 0.000 1.073 107 L CA 1.901 56.647 54.840 -0.157 0.000 0.753 107 L CB -0.660 41.232 42.059 -0.277 0.000 0.890 107 L HN 0.266 nan 8.230 nan 0.000 0.432 108 F N -1.513 118.444 119.950 0.012 0.000 2.186 108 F HA -0.140 4.388 4.527 0.001 0.000 0.299 108 F C 2.316 178.120 175.800 0.006 0.000 1.090 108 F CA 1.453 59.460 58.000 0.012 0.000 1.307 108 F CB -0.853 38.157 39.000 0.018 0.000 1.019 108 F HN -0.102 nan 8.300 nan 0.000 0.489 109 V N 0.084 120.094 119.914 0.159 0.000 2.358 109 V HA -0.258 3.862 4.120 0.001 0.000 0.246 109 V C 2.307 178.428 176.094 0.045 0.000 1.047 109 V CA 1.532 63.886 62.300 0.090 0.000 1.035 109 V CB -0.708 31.152 31.823 0.062 0.000 0.658 109 V HN 0.287 nan 8.190 nan 0.000 0.452 110 L N 0.269 121.501 121.223 0.016 0.000 2.056 110 L HA -0.081 4.259 4.340 0.001 0.000 0.207 110 L C 2.745 179.606 176.870 -0.015 0.000 1.078 110 L CA 1.466 56.300 54.840 -0.010 0.000 0.749 110 L CB -0.828 41.211 42.059 -0.034 0.000 0.901 110 L HN 0.333 nan 8.230 nan 0.000 0.433 111 A N 0.460 123.263 122.820 -0.028 0.000 1.978 111 A HA -0.140 4.180 4.320 0.001 0.000 0.220 111 A C 2.376 179.969 177.584 0.015 0.000 1.170 111 A CA 1.623 53.643 52.037 -0.027 0.000 0.636 111 A CB -1.228 17.733 19.000 -0.065 0.000 0.810 111 A HN 0.459 nan 8.150 nan 0.000 0.448 112 G N -0.666 108.159 108.800 0.042 0.000 2.462 112 G HA2 0.193 4.153 3.960 0.001 0.000 0.220 112 G HA3 0.193 4.153 3.960 0.001 0.000 0.220 112 G C 0.668 175.588 174.900 0.032 0.000 1.121 112 G CA 0.937 46.066 45.100 0.049 0.000 0.758 112 G HN 1.003 nan 8.290 nan 0.000 0.559 113 A N 0.124 122.958 122.820 0.023 0.000 2.273 113 A HA 0.830 5.151 4.320 0.001 0.000 0.320 113 A C 0.719 178.315 177.584 0.020 0.000 1.358 113 A CA 0.195 52.244 52.037 0.019 0.000 0.910 113 A CB 0.729 19.736 19.000 0.012 0.000 1.159 113 A HN 0.685 nan 8.150 nan 0.000 0.526 114 A N 2.828 125.666 122.820 0.030 0.000 2.192 114 A HA 0.378 4.698 4.320 0.001 0.000 0.285 114 A C 0.539 178.160 177.584 0.062 0.000 1.515 114 A CA 0.422 52.487 52.037 0.047 0.000 0.885 114 A CB -0.341 18.690 19.000 0.051 0.000 1.274 114 A HN 0.790 nan 8.150 nan 0.000 0.553 115 E N 0.293 120.559 120.200 0.110 0.000 2.345 115 E HA 0.340 4.690 4.350 0.001 0.000 0.259 115 E C 0.095 176.784 176.600 0.148 0.000 1.117 115 E CA -0.388 56.094 56.400 0.136 0.000 0.913 115 E CB 0.362 30.180 29.700 0.196 0.000 1.057 115 E HN 0.582 nan 8.360 nan 0.000 0.432 116 E N 0.381 120.637 120.200 0.093 0.000 2.390 116 E HA 0.234 4.584 4.350 0.001 0.000 0.261 116 E C 0.576 177.163 176.600 -0.022 0.000 1.076 116 E CA 0.174 56.603 56.400 0.049 0.000 0.905 116 E CB 0.725 30.427 29.700 0.003 0.000 0.984 116 E HN 0.670 nan 8.360 nan 0.000 0.427 117 G N 1.540 110.297 108.800 -0.071 0.000 2.176 117 G HA2 -0.256 3.705 3.960 0.001 0.000 0.253 117 G HA3 -0.256 3.705 3.960 0.001 0.000 0.253 117 G C -0.257 174.320 174.900 -0.540 0.000 0.979 117 G CA 0.298 45.185 45.100 -0.355 0.000 0.641 117 G HN 0.452 nan 8.290 nan 0.000 0.530 118 F N -0.731 119.386 119.950 0.278 0.000 2.581 118 F HA 0.731 5.258 4.527 0.001 0.000 0.311 118 F C 0.087 175.817 175.800 -0.117 0.000 1.113 118 F CA -1.008 57.087 58.000 0.160 0.000 0.935 118 F CB 2.182 41.219 39.000 0.061 0.000 1.232 118 F HN 0.090 nan 8.300 nan 0.000 0.445 119 M N 3.441 122.893 119.600 -0.246 0.000 2.253 119 M HA 0.457 4.938 4.480 0.001 0.000 0.314 119 M C -0.409 175.778 176.300 -0.188 0.000 1.019 119 M CA -0.368 54.674 55.300 -0.431 0.000 0.932 119 M CB 1.762 33.776 32.600 -0.977 0.000 1.606 119 M HN 0.766 nan 8.290 nan 0.000 0.430 120 T N 2.040 116.520 114.554 -0.123 0.000 2.828 120 T HA 0.513 4.864 4.350 0.001 0.000 0.290 120 T C 1.104 175.749 174.700 -0.091 0.000 1.019 120 T CA -0.147 61.904 62.100 -0.082 0.000 1.031 120 T CB 1.234 70.062 68.868 -0.066 0.000 1.001 120 T HN 0.794 nan 8.240 nan 0.000 0.531 121 A N 0.354 123.135 122.820 -0.066 0.000 1.902 121 A HA -0.081 4.240 4.320 0.001 0.000 0.217 121 A C 2.305 179.853 177.584 -0.061 0.000 1.181 121 A CA 1.878 53.879 52.037 -0.059 0.000 0.623 121 A CB -1.131 17.843 19.000 -0.042 0.000 0.818 121 A HN 1.063 nan 8.150 nan 0.000 0.443 122 E N -0.573 119.593 120.200 -0.057 0.000 2.051 122 E HA -0.217 4.134 4.350 0.001 0.000 0.192 122 E C 1.885 178.447 176.600 -0.064 0.000 0.991 122 E CA 1.515 57.883 56.400 -0.053 0.000 0.799 122 E CB -0.235 29.437 29.700 -0.046 0.000 0.748 122 E HN 0.421 nan 8.360 nan 0.000 0.449 123 L N 0.849 122.025 121.223 -0.078 0.000 2.093 123 L HA 0.018 4.358 4.340 0.001 0.000 0.208 123 L C 2.246 179.052 176.870 -0.107 0.000 1.085 123 L CA 2.075 56.859 54.840 -0.094 0.000 0.755 123 L CB -0.877 41.116 42.059 -0.110 0.000 0.904 123 L HN 0.215 nan 8.230 nan 0.000 0.435 124 A N -0.379 122.371 122.820 -0.117 0.000 1.883 124 A HA -0.089 4.231 4.320 0.001 0.000 0.217 124 A C 2.349 179.888 177.584 -0.076 0.000 1.186 124 A CA 1.646 53.615 52.037 -0.114 0.000 0.624 124 A CB -1.572 17.358 19.000 -0.117 0.000 0.822 124 A HN 0.513 nan 8.150 nan 0.000 0.444 125 G N -0.723 108.040 108.800 -0.061 0.000 2.418 125 G HA2 -0.089 3.871 3.960 0.001 0.000 0.217 125 G HA3 -0.089 3.871 3.960 0.001 0.000 0.217 125 G C 1.502 176.379 174.900 -0.040 0.000 1.158 125 G CA 1.159 46.233 45.100 -0.043 0.000 0.771 125 G HN 0.317 nan 8.290 nan 0.000 0.545 126 V N 1.085 120.969 119.914 -0.050 0.000 2.332 126 V HA -0.167 3.954 4.120 0.001 0.000 0.248 126 V C 2.771 178.841 176.094 -0.039 0.000 1.055 126 V CA 1.608 63.878 62.300 -0.051 0.000 1.038 126 V CB -0.319 31.468 31.823 -0.061 0.000 0.651 126 V HN 0.406 nan 8.190 nan 0.000 0.450 127 I N -0.657 119.884 120.570 -0.047 0.000 2.286 127 I HA -0.205 3.966 4.170 0.001 0.000 0.245 127 I C 2.499 178.640 176.117 0.040 0.000 1.104 127 I CA 1.398 62.681 61.300 -0.029 0.000 1.397 127 I CB -0.392 37.559 38.000 -0.082 0.000 1.072 127 I HN 0.237 nan 8.210 nan 0.000 0.417 128 K N 0.678 121.095 120.400 0.028 0.000 2.032 128 K HA -0.177 4.144 4.320 0.001 0.000 0.209 128 K C 2.281 178.939 176.600 0.097 0.000 1.048 128 K CA 1.456 57.794 56.287 0.085 0.000 0.927 128 K CB -0.190 32.331 32.500 0.035 0.000 0.712 128 K HN 0.259 nan 8.250 nan 0.000 0.441 129 R N 0.625 121.147 120.500 0.036 0.000 2.075 129 R HA -0.048 4.292 4.340 0.001 0.000 0.232 129 R C 2.401 178.713 176.300 0.020 0.000 1.126 129 R CA 1.067 57.171 56.100 0.008 0.000 0.963 129 R CB -0.372 29.910 30.300 -0.030 0.000 0.858 129 R HN 0.143 nan 8.270 nan 0.000 0.435 130 L N -0.383 120.866 121.223 0.043 0.000 2.017 130 L HA -0.199 4.142 4.340 0.001 0.000 0.208 130 L C 2.470 179.444 176.870 0.173 0.000 1.073 130 L CA 1.258 56.153 54.840 0.091 0.000 0.745 130 L CB -0.536 41.588 42.059 0.108 0.000 0.894 130 L HN 0.453 nan 8.230 nan 0.000 0.432 131 W N 2.461 123.752 121.300 -0.016 0.000 2.374 131 W HA -0.202 4.459 4.660 0.001 0.000 0.288 131 W C 1.949 178.454 176.519 -0.024 0.000 1.218 131 W CA 1.573 58.899 57.345 -0.032 0.000 1.245 131 W CB 0.150 29.568 29.460 -0.069 0.000 1.126 131 W HN 0.257 nan 8.180 nan 0.000 0.545 132 K N 0.393 120.729 120.400 -0.106 0.000 2.404 132 K HA 0.021 4.341 4.320 0.001 0.000 0.194 132 K C -0.085 176.436 176.600 -0.132 0.000 1.023 132 K CA 0.034 56.194 56.287 -0.211 0.000 1.094 132 K CB -0.304 32.131 32.500 -0.108 0.000 0.841 132 K HN -0.120 nan 8.250 nan 0.000 0.523 133 D N 1.992 122.357 120.400 -0.058 0.000 2.424 133 D HA -0.043 4.598 4.640 0.001 0.000 0.244 133 D C 1.178 177.474 176.300 -0.007 0.000 1.134 133 D CA 0.094 54.095 54.000 0.002 0.000 0.881 133 D CB 1.441 42.297 40.800 0.094 0.000 1.191 133 D HN 0.193 nan 8.370 nan 0.000 0.445 134 S N 2.036 117.739 115.700 0.005 0.000 2.400 134 S HA -0.146 4.325 4.470 0.001 0.000 0.232 134 S C 2.002 176.616 174.600 0.023 0.000 1.025 134 S CA 0.916 59.114 58.200 -0.003 0.000 0.993 134 S CB -0.570 62.632 63.200 0.003 0.000 0.808 134 S HN 0.589 nan 8.310 nan 0.000 0.478 135 G N 1.119 109.959 108.800 0.067 0.000 2.396 135 G HA2 -0.007 3.953 3.960 0.001 0.000 0.214 135 G HA3 -0.007 3.953 3.960 0.001 0.000 0.214 135 G C 1.428 176.351 174.900 0.038 0.000 1.166 135 G CA 0.694 45.817 45.100 0.039 0.000 0.793 135 G HN 0.464 nan 8.290 nan 0.000 0.533 136 V N 0.568 120.548 119.914 0.110 0.000 2.287 136 V HA -0.231 3.890 4.120 0.001 0.000 0.248 136 V C 2.865 179.033 176.094 0.124 0.000 1.053 136 V CA 2.179 64.562 62.300 0.138 0.000 1.027 136 V CB -0.485 31.465 31.823 0.212 0.000 0.646 136 V HN 0.284 nan 8.190 nan 0.000 0.447 137 Q N 0.097 119.907 119.800 0.018 0.000 2.084 137 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 137 Q C 2.260 178.330 176.000 0.117 0.000 0.978 137 Q CA 2.105 57.909 55.803 0.002 0.000 0.844 137 Q CB -0.853 27.799 28.738 -0.144 0.000 0.898 137 Q HN 0.627 nan 8.270 nan 0.000 0.426 138 A N -0.509 122.349 122.820 0.063 0.000 1.873 138 A HA -0.260 4.060 4.320 0.001 0.000 0.218 138 A C 2.512 180.149 177.584 0.089 0.000 1.193 138 A CA 1.749 53.819 52.037 0.054 0.000 0.629 138 A CB -1.455 17.558 19.000 0.023 0.000 0.826 138 A HN 0.596 nan 8.150 nan 0.000 0.447 139 C N -1.562 117.807 119.300 0.114 0.000 2.425 139 C HA -0.096 4.364 4.460 0.001 0.000 0.277 139 C C 2.453 177.637 174.990 0.324 0.000 1.280 139 C CA 1.081 60.200 59.018 0.170 0.000 1.744 139 C CB -1.677 26.123 27.740 0.100 0.000 1.989 139 C HN 0.659 nan 8.230 nan 0.000 0.491 140 F N 2.553 122.619 119.950 0.194 0.000 2.134 140 F HA -0.076 4.452 4.527 0.001 0.000 0.299 140 F C 2.044 177.930 175.800 0.144 0.000 1.097 140 F CA 2.040 60.185 58.000 0.241 0.000 1.264 140 F CB -0.806 38.329 39.000 0.224 0.000 1.001 140 F HN 0.245 nan 8.300 nan 0.000 0.479 141 N N 0.695 119.281 118.700 -0.190 0.000 2.520 141 N HA -0.078 4.663 4.740 0.001 0.000 0.185 141 N C 0.980 176.359 175.510 -0.218 0.000 1.068 141 N CA 0.706 53.563 53.050 -0.321 0.000 0.911 141 N CB -0.283 38.130 38.487 -0.123 0.000 0.961 141 N HN 0.439 nan 8.380 nan 0.000 0.446 142 R N 0.305 120.750 120.500 -0.093 0.000 2.552 142 R HA 0.130 4.471 4.340 0.001 0.000 0.314 142 R C 1.588 177.796 176.300 -0.153 0.000 1.041 142 R CA -0.077 55.988 56.100 -0.058 0.000 1.076 142 R CB 0.191 30.520 30.300 0.049 0.000 1.290 142 R HN 0.133 nan 8.270 nan 0.000 0.563 143 S N 1.422 116.903 115.700 -0.364 0.000 2.440 143 S HA -0.255 4.216 4.470 0.001 0.000 0.240 143 S C 1.902 176.045 174.600 -0.762 0.000 1.014 143 S CA 1.123 58.805 58.200 -0.863 0.000 0.980 143 S CB -0.186 62.707 63.200 -0.512 0.000 0.775 143 S HN 0.503 nan 8.310 nan 0.000 0.499 144 R N 1.147 121.398 120.500 -0.415 0.000 2.293 144 R HA 0.032 4.372 4.340 0.001 0.000 0.219 144 R C 1.445 177.617 176.300 -0.213 0.000 1.091 144 R CA 1.553 57.481 56.100 -0.287 0.000 1.004 144 R CB -0.592 29.575 30.300 -0.222 0.000 0.865 144 R HN 0.542 nan 8.270 nan 0.000 0.469 145 E N -0.066 120.022 120.200 -0.186 0.000 2.479 145 E HA 0.050 4.401 4.350 0.001 0.000 0.193 145 E C -0.502 176.188 176.600 0.150 0.000 1.049 145 E CA 0.123 56.531 56.400 0.013 0.000 0.870 145 E CB 0.242 30.006 29.700 0.107 0.000 0.944 145 E HN 0.506 nan 8.360 nan 0.000 0.492 146 Y N -2.320 117.982 120.300 0.003 0.000 3.059 146 Y HA 0.470 5.021 4.550 0.001 0.000 0.301 146 Y C -0.947 174.968 175.900 0.025 0.000 1.677 146 Y CA -1.454 56.658 58.100 0.020 0.000 1.079 146 Y CB 0.602 39.083 38.460 0.036 0.000 1.534 146 Y HN -0.393 nan 8.280 nan 0.000 0.473 147 Q N 1.629 121.560 119.800 0.219 0.000 2.341 147 Q HA 0.532 4.872 4.340 0.001 0.000 0.268 147 Q C -1.879 174.224 176.000 0.172 0.000 1.013 147 Q CA -0.477 55.389 55.803 0.104 0.000 0.798 147 Q CB 2.391 31.196 28.738 0.111 0.000 1.253 147 Q HN 0.715 nan 8.270 nan 0.000 0.457 148 L N 2.940 124.202 121.223 0.066 0.000 2.410 148 L HA 0.424 4.765 4.340 0.001 0.000 0.270 148 L C -1.006 175.928 176.870 0.105 0.000 0.983 148 L CA -0.410 54.514 54.840 0.140 0.000 0.822 148 L CB 1.775 43.923 42.059 0.150 0.000 1.285 148 L HN 0.406 nan 8.230 nan 0.000 0.409 149 N N 3.151 121.928 118.700 0.128 0.000 2.412 149 N HA 0.017 4.758 4.740 0.001 0.000 0.258 149 N C 0.280 175.863 175.510 0.121 0.000 1.236 149 N CA 0.054 53.172 53.050 0.114 0.000 0.882 149 N CB 0.410 38.971 38.487 0.124 0.000 1.066 149 N HN 0.549 nan 8.380 nan 0.000 0.465 150 D N 0.463 120.917 120.400 0.090 0.000 2.265 150 D HA -0.097 4.544 4.640 0.001 0.000 0.208 150 D C 0.539 176.884 176.300 0.075 0.000 0.977 150 D CA 1.187 55.237 54.000 0.084 0.000 0.871 150 D CB 0.033 40.864 40.800 0.052 0.000 0.925 150 D HN 0.408 nan 8.370 nan 0.000 0.485 151 S N -0.034 115.701 115.700 0.058 0.000 2.605 151 S HA 0.203 4.673 4.470 0.001 0.000 0.217 151 S C 1.815 176.461 174.600 0.076 0.000 0.958 151 S CA 0.179 58.372 58.200 -0.013 0.000 0.919 151 S CB 0.537 63.668 63.200 -0.115 0.000 0.780 151 S HN 0.281 nan 8.310 nan 0.000 0.507 152 A N 2.232 125.122 122.820 0.116 0.000 1.865 152 A HA -0.044 4.276 4.320 0.001 0.000 0.217 152 A C 2.368 179.848 177.584 -0.174 0.000 1.191 152 A CA 1.825 53.884 52.037 0.036 0.000 0.623 152 A CB -1.193 17.860 19.000 0.089 0.000 0.826 152 A HN 0.553 nan 8.150 nan 0.000 0.444 153 A N -1.614 121.148 122.820 -0.097 0.000 1.877 153 A HA -0.110 4.211 4.320 0.001 0.000 0.216 153 A C 2.141 179.666 177.584 -0.098 0.000 1.186 153 A CA 1.722 53.668 52.037 -0.151 0.000 0.620 153 A CB -0.992 18.103 19.000 0.159 0.000 0.822 153 A HN 0.820 nan 8.150 nan 0.000 0.443 154 Y N -0.700 119.502 120.300 -0.164 0.000 2.102 154 Y HA -0.353 4.198 4.550 0.001 0.000 0.280 154 Y C 2.162 177.910 175.900 -0.252 0.000 1.178 154 Y CA 2.450 60.409 58.100 -0.235 0.000 1.146 154 Y CB -0.462 37.776 38.460 -0.369 0.000 0.968 154 Y HN 0.382 nan 8.280 nan 0.000 0.504 155 Y N -0.504 119.741 120.300 -0.091 0.000 2.206 155 Y HA -0.106 4.445 4.550 0.001 0.000 0.292 155 Y C 2.376 178.056 175.900 -0.367 0.000 1.123 155 Y CA 1.333 59.306 58.100 -0.211 0.000 1.142 155 Y CB -0.751 37.661 38.460 -0.080 0.000 1.006 155 Y HN 0.098 nan 8.280 nan 0.000 0.518 156 L N -0.151 120.837 121.223 -0.392 0.000 2.093 156 L HA -0.212 4.129 4.340 0.001 0.000 0.208 156 L C 1.774 178.280 176.870 -0.607 0.000 1.085 156 L CA 1.039 55.386 54.840 -0.821 0.000 0.755 156 L CB -0.462 40.515 42.059 -1.803 0.000 0.904 156 L HN 0.236 nan 8.230 nan 0.000 0.435 157 N N -0.561 117.960 118.700 -0.297 0.000 2.381 157 N HA -0.139 4.601 4.740 0.001 0.000 0.182 157 N C 0.741 176.201 175.510 -0.083 0.000 1.025 157 N CA 0.990 54.048 53.050 0.013 0.000 0.888 157 N CB -0.087 38.448 38.487 0.079 0.000 0.965 157 N HN 0.243 nan 8.380 nan 0.000 0.438 158 D N 0.211 120.494 120.400 -0.195 0.000 2.525 158 D HA 0.131 4.771 4.640 0.001 0.000 0.229 158 D C 1.419 177.617 176.300 -0.170 0.000 1.202 158 D CA -0.196 53.686 54.000 -0.196 0.000 0.828 158 D CB 0.249 40.858 40.800 -0.318 0.000 1.008 158 D HN 0.127 nan 8.370 nan 0.000 0.493 159 L N 0.135 121.270 121.223 -0.146 0.000 2.201 159 L HA -0.136 4.204 4.340 0.001 0.000 0.212 159 L C 1.487 178.284 176.870 -0.122 0.000 1.105 159 L CA 1.209 55.962 54.840 -0.145 0.000 0.775 159 L CB 0.235 42.210 42.059 -0.140 0.000 0.913 159 L HN -0.124 nan 8.230 nan 0.000 0.440 160 D N -0.438 119.911 120.400 -0.086 0.000 2.104 160 D HA -0.250 4.390 4.640 0.001 0.000 0.194 160 D C 2.189 178.442 176.300 -0.078 0.000 0.994 160 D CA 1.265 55.226 54.000 -0.065 0.000 0.830 160 D CB -0.090 40.686 40.800 -0.040 0.000 0.959 160 D HN 0.256 nan 8.370 nan 0.000 0.452 161 R N 0.145 120.586 120.500 -0.099 0.000 2.066 161 R HA -0.086 4.255 4.340 0.001 0.000 0.232 161 R C 2.087 178.257 176.300 -0.216 0.000 1.131 161 R CA 0.892 56.934 56.100 -0.098 0.000 0.955 161 R CB -0.084 30.165 30.300 -0.085 0.000 0.851 161 R HN 0.081 nan 8.270 nan 0.000 0.432 162 I N 0.918 121.266 120.570 -0.370 0.000 2.315 162 I HA -0.126 4.045 4.170 0.001 0.000 0.248 162 I C 2.241 178.123 176.117 -0.391 0.000 1.117 162 I CA 1.269 62.113 61.300 -0.760 0.000 1.404 162 I CB -1.340 36.379 38.000 -0.470 0.000 1.071 162 I HN 0.246 nan 8.210 nan 0.000 0.419 163 A N 0.088 122.800 122.820 -0.179 0.000 2.235 163 A HA -0.046 4.275 4.320 0.001 0.000 0.208 163 A C 1.152 178.733 177.584 -0.004 0.000 1.172 163 A CA 0.132 52.112 52.037 -0.095 0.000 0.786 163 A CB -0.379 18.549 19.000 -0.119 0.000 0.804 163 A HN 0.333 nan 8.150 nan 0.000 0.479 164 Q N -0.073 119.742 119.800 0.026 0.000 2.364 164 Q HA 0.100 4.441 4.340 0.001 0.000 0.267 164 Q C -1.534 174.562 176.000 0.160 0.000 0.999 164 Q CA -1.566 54.286 55.803 0.081 0.000 0.886 164 Q CB 0.344 29.133 28.738 0.086 0.000 1.243 164 Q HN 0.171 nan 8.270 nan 0.000 0.415 165 P HA -0.158 nan 4.420 nan 0.000 0.216 165 P C 0.017 177.436 177.300 0.198 0.000 1.153 165 P CA 1.466 64.668 63.100 0.169 0.000 0.858 165 P CB 0.268 32.033 31.700 0.107 0.000 0.789 166 N N -1.987 116.806 118.700 0.155 0.000 2.378 166 N HA 0.030 4.770 4.740 0.001 0.000 0.243 166 N C -0.292 175.305 175.510 0.145 0.000 1.137 166 N CA -0.468 52.659 53.050 0.128 0.000 0.862 166 N CB -0.544 37.993 38.487 0.083 0.000 1.116 166 N HN 0.119 nan 8.380 nan 0.000 0.499 167 Y N 1.681 122.018 120.300 0.061 0.000 2.632 167 Y HA 0.151 4.701 4.550 0.001 0.000 0.329 167 Y C -0.369 175.529 175.900 -0.003 0.000 1.174 167 Y CA -0.415 57.708 58.100 0.039 0.000 1.469 167 Y CB 0.131 38.636 38.460 0.075 0.000 1.242 167 Y HN 0.047 nan 8.280 nan 0.000 0.540 168 I N 9.843 130.148 120.570 -0.441 0.000 2.382 168 I HA 0.279 4.450 4.170 0.001 0.000 0.286 168 I C -2.312 173.368 176.117 -0.729 0.000 1.002 168 I CA -2.280 58.679 61.300 -0.567 0.000 1.135 168 I CB 1.605 39.475 38.000 -0.215 0.000 1.288 168 I HN 0.521 nan 8.210 nan 0.000 0.448 169 P HA -0.014 nan 4.420 nan 0.000 0.262 169 P C 0.104 177.319 177.300 -0.141 0.000 1.182 169 P CA 0.147 63.016 63.100 -0.385 0.000 0.761 169 P CB 0.288 31.822 31.700 -0.276 0.000 0.795 170 T N -0.020 114.540 114.554 0.010 0.000 2.766 170 T HA 0.057 4.408 4.350 0.001 0.000 0.295 170 T C 1.286 175.952 174.700 -0.056 0.000 1.024 170 T CA -0.365 61.736 62.100 0.001 0.000 1.018 170 T CB 0.445 69.351 68.868 0.063 0.000 1.002 170 T HN 0.376 nan 8.240 nan 0.000 0.532 171 Q N -0.195 119.570 119.800 -0.059 0.000 2.112 171 Q HA -0.243 4.097 4.340 0.001 0.000 0.206 171 Q C 2.369 178.291 176.000 -0.130 0.000 0.987 171 Q CA 2.089 57.830 55.803 -0.103 0.000 0.858 171 Q CB -0.232 28.487 28.738 -0.032 0.000 0.905 171 Q HN 0.827 nan 8.270 nan 0.000 0.420 172 Q N 0.997 120.758 119.800 -0.065 0.000 2.119 172 Q HA -0.173 4.167 4.340 0.001 0.000 0.201 172 Q C 1.259 177.181 176.000 -0.130 0.000 0.972 172 Q CA 1.708 57.454 55.803 -0.095 0.000 0.847 172 Q CB -0.094 28.635 28.738 -0.016 0.000 0.903 172 Q HN 0.273 nan 8.270 nan 0.000 0.433 173 D N -0.756 119.670 120.400 0.044 0.000 2.133 173 D HA -0.149 4.491 4.640 0.001 0.000 0.195 173 D C 1.820 178.124 176.300 0.007 0.000 0.997 173 D CA 1.522 55.629 54.000 0.179 0.000 0.840 173 D CB -0.141 40.834 40.800 0.293 0.000 0.947 173 D HN 0.200 nan 8.370 nan 0.000 0.452 174 V N 0.743 120.522 119.914 -0.225 0.000 2.307 174 V HA -0.183 3.937 4.120 0.001 0.000 0.245 174 V C 2.634 178.465 176.094 -0.438 0.000 1.045 174 V CA 0.989 62.965 62.300 -0.540 0.000 1.024 174 V CB -0.412 30.792 31.823 -1.032 0.000 0.651 174 V HN 0.181 nan 8.190 nan 0.000 0.449 175 L N -0.472 120.550 121.223 -0.335 0.000 2.127 175 L HA -0.140 4.200 4.340 0.001 0.000 0.211 175 L C 2.654 179.388 176.870 -0.226 0.000 1.089 175 L CA 1.294 55.984 54.840 -0.250 0.000 0.757 175 L CB -0.501 41.435 42.059 -0.206 0.000 0.899 175 L HN 0.214 nan 8.230 nan 0.000 0.434 176 R N -0.069 120.262 120.500 -0.282 0.000 2.276 176 R HA 0.011 4.351 4.340 0.001 0.000 0.203 176 R C 0.965 177.234 176.300 -0.051 0.000 1.017 176 R CA 0.586 56.490 56.100 -0.326 0.000 1.010 176 R CB -0.912 28.903 30.300 -0.809 0.000 0.900 176 R HN 0.452 nan 8.270 nan 0.000 0.469 177 T N -0.372 114.206 114.554 0.041 0.000 2.860 177 T HA 0.293 4.644 4.350 0.001 0.000 0.299 177 T C 0.176 174.929 174.700 0.088 0.000 1.045 177 T CA -0.692 61.496 62.100 0.148 0.000 1.071 177 T CB 1.405 70.341 68.868 0.114 0.000 0.985 177 T HN -0.075 nan 8.240 nan 0.000 0.537 178 R N 1.127 121.693 120.500 0.109 0.000 2.439 178 R HA 0.620 4.960 4.340 0.001 0.000 0.310 178 R C -1.926 174.418 176.300 0.073 0.000 0.955 178 R CA -0.974 55.174 56.100 0.081 0.000 0.853 178 R CB 0.835 31.188 30.300 0.088 0.000 1.171 178 R HN 0.614 nan 8.270 nan 0.000 0.449 179 V N 5.051 125.005 119.914 0.066 0.000 2.569 179 V HA 0.371 4.491 4.120 0.001 0.000 0.301 179 V C -0.378 175.747 176.094 0.052 0.000 1.044 179 V CA -1.028 61.307 62.300 0.057 0.000 0.874 179 V CB 1.849 33.709 31.823 0.062 0.000 1.002 179 V HN 0.718 nan 8.190 nan 0.000 0.424 180 K N 2.809 123.238 120.400 0.049 0.000 2.416 180 K HA 0.271 4.591 4.320 0.001 0.000 0.283 180 K C -0.022 176.608 176.600 0.050 0.000 1.037 180 K CA -0.022 56.295 56.287 0.051 0.000 0.995 180 K CB 0.482 33.012 32.500 0.051 0.000 0.938 180 K HN 0.783 nan 8.250 nan 0.000 0.475 181 T N 2.869 117.456 114.554 0.055 0.000 2.780 181 T HA 0.098 4.448 4.350 0.001 0.000 0.294 181 T C -0.010 174.731 174.700 0.069 0.000 0.949 181 T CA -0.456 61.677 62.100 0.056 0.000 1.074 181 T CB 1.382 70.283 68.868 0.055 0.000 0.910 181 T HN 0.543 nan 8.240 nan 0.000 0.501 182 T N 1.991 116.583 114.554 0.062 0.000 2.856 182 T HA 0.664 5.015 4.350 0.001 0.000 0.283 182 T C 0.523 175.267 174.700 0.073 0.000 1.008 182 T CA 0.851 62.995 62.100 0.072 0.000 0.997 182 T CB 0.469 69.371 68.868 0.056 0.000 0.992 182 T HN 1.147 nan 8.240 nan 0.000 0.454 183 G N 3.356 112.214 108.800 0.097 0.000 2.508 183 G HA2 -0.075 3.885 3.960 0.001 0.000 0.220 183 G HA3 -0.075 3.885 3.960 0.001 0.000 0.220 183 G C -1.006 173.960 174.900 0.109 0.000 1.287 183 G CA -0.212 44.945 45.100 0.094 0.000 0.916 183 G HN 0.993 nan 8.290 nan 0.000 0.574 184 I N -0.008 120.620 120.570 0.096 0.000 2.499 184 I HA 0.553 4.724 4.170 0.001 0.000 0.288 184 I C -0.283 175.896 176.117 0.104 0.000 1.048 184 I CA -1.066 60.305 61.300 0.118 0.000 1.062 184 I CB 2.224 40.319 38.000 0.158 0.000 1.238 184 I HN 0.441 nan 8.210 nan 0.000 0.426 185 V N 4.780 124.743 119.914 0.082 0.000 2.487 185 V HA 0.393 4.514 4.120 0.001 0.000 0.298 185 V C -0.283 175.769 176.094 -0.070 0.000 1.028 185 V CA -0.655 61.651 62.300 0.011 0.000 0.860 185 V CB 1.875 33.697 31.823 -0.002 0.000 0.991 185 V HN 0.754 nan 8.190 nan 0.000 0.427 186 E N 2.568 122.650 120.200 -0.197 0.000 2.191 186 E HA 0.648 4.998 4.350 0.001 0.000 0.278 186 E C -0.976 175.396 176.600 -0.380 0.000 0.972 186 E CA -0.299 55.796 56.400 -0.509 0.000 0.804 186 E CB 1.572 30.913 29.700 -0.598 0.000 1.110 186 E HN 0.741 nan 8.360 nan 0.000 0.394 187 T N 3.266 117.627 114.554 -0.322 0.000 2.900 187 T HA 0.362 4.713 4.350 0.001 0.000 0.295 187 T C -1.212 173.495 174.700 0.011 0.000 1.044 187 T CA -0.644 61.364 62.100 -0.153 0.000 0.995 187 T CB 1.008 69.885 68.868 0.015 0.000 1.072 187 T HN 0.447 nan 8.240 nan 0.000 0.473 188 H N 1.487 120.554 119.070 -0.006 0.000 2.524 188 H HA 0.705 5.262 4.556 0.001 0.000 0.353 188 H C -0.857 174.561 175.328 0.150 0.000 1.136 188 H CA -1.032 55.010 56.048 -0.010 0.000 1.193 188 H CB 1.528 31.284 29.762 -0.009 0.000 1.558 188 H HN 0.627 nan 8.280 nan 0.000 0.515 189 F N -1.288 118.777 119.950 0.192 0.000 2.719 189 F HA 0.466 4.994 4.527 0.001 0.000 0.309 189 F C -1.469 174.431 175.800 0.167 0.000 1.138 189 F CA -0.943 57.125 58.000 0.114 0.000 0.943 189 F CB 1.209 40.207 39.000 -0.003 0.000 1.304 189 F HN 0.259 nan 8.300 nan 0.000 0.445 190 T N 2.718 117.480 114.554 0.348 0.000 2.823 190 T HA 0.698 5.049 4.350 0.001 0.000 0.279 190 T C -2.016 172.891 174.700 0.346 0.000 0.998 190 T CA -0.315 61.914 62.100 0.215 0.000 0.994 190 T CB 1.280 70.197 68.868 0.082 0.000 0.960 190 T HN 0.629 nan 8.240 nan 0.000 0.448 191 F N 3.002 123.031 119.950 0.130 0.000 2.623 191 F HA 0.349 4.876 4.527 0.001 0.000 0.323 191 F C -0.222 175.648 175.800 0.116 0.000 1.158 191 F CA -1.558 56.497 58.000 0.092 0.000 1.030 191 F CB 1.150 40.117 39.000 -0.054 0.000 1.280 191 F HN 0.620 nan 8.300 nan 0.000 0.474 192 K N 4.935 125.100 120.400 -0.392 0.000 3.071 192 K HA -0.239 4.081 4.320 0.001 0.000 0.262 192 K C -0.435 176.044 176.600 -0.202 0.000 0.977 192 K CA 1.214 57.272 56.287 -0.381 0.000 0.721 192 K CB -1.221 30.932 32.500 -0.578 0.000 1.293 192 K HN 0.831 nan 8.250 nan 0.000 0.475 193 D N -1.650 118.662 120.400 -0.147 0.000 3.012 193 D HA -0.206 4.435 4.640 0.001 0.000 0.222 193 D C -0.206 175.926 176.300 -0.279 0.000 1.167 193 D CA 1.388 55.280 54.000 -0.180 0.000 0.854 193 D CB -1.102 39.636 40.800 -0.104 0.000 1.107 193 D HN 0.426 nan 8.370 nan 0.000 0.421 194 L N 0.705 121.762 121.223 -0.276 0.000 2.329 194 L HA 0.357 4.697 4.340 0.001 0.000 0.279 194 L C 0.567 177.197 176.870 -0.399 0.000 1.014 194 L CA -0.760 53.884 54.840 -0.327 0.000 0.814 194 L CB 1.649 43.512 42.059 -0.325 0.000 1.257 194 L HN -0.031 nan 8.230 nan 0.000 0.424 195 H N 3.618 122.580 119.070 -0.180 0.000 2.641 195 H HA 0.262 4.818 4.556 0.001 0.000 0.295 195 H C -0.900 174.257 175.328 -0.284 0.000 1.070 195 H CA -0.402 55.556 56.048 -0.149 0.000 1.257 195 H CB 0.647 30.323 29.762 -0.142 0.000 1.393 195 H HN 0.295 nan 8.280 nan 0.000 0.464 196 F N 3.287 123.039 119.950 -0.330 0.000 2.438 196 F HA 0.142 4.670 4.527 0.001 0.000 0.356 196 F C 0.810 176.367 175.800 -0.405 0.000 1.099 196 F CA -0.463 57.256 58.000 -0.469 0.000 1.185 196 F CB 0.812 39.165 39.000 -1.078 0.000 1.115 196 F HN 0.139 nan 8.300 nan 0.000 0.526 197 K N 5.927 126.286 120.400 -0.069 0.000 2.299 197 K HA 0.310 4.630 4.320 0.001 0.000 0.268 197 K C -0.525 176.107 176.600 0.054 0.000 1.075 197 K CA -0.212 56.073 56.287 -0.004 0.000 0.936 197 K CB 1.501 34.038 32.500 0.061 0.000 1.228 197 K HN 0.727 nan 8.250 nan 0.000 0.454 198 M N 3.717 123.280 119.600 -0.061 0.000 2.180 198 M HA 0.415 4.895 4.480 0.001 0.000 0.350 198 M C -1.429 174.751 176.300 -0.200 0.000 1.125 198 M CA -0.609 54.710 55.300 0.031 0.000 1.031 198 M CB 0.559 33.249 32.600 0.150 0.000 1.623 198 M HN 0.366 nan 8.290 nan 0.000 0.451 199 F N 2.918 122.899 119.950 0.051 0.000 2.449 199 F HA 0.352 4.879 4.527 0.001 0.000 0.342 199 F C -0.234 175.543 175.800 -0.039 0.000 1.127 199 F CA -0.760 57.246 58.000 0.009 0.000 0.975 199 F CB 1.260 40.262 39.000 0.004 0.000 1.146 199 F HN 0.477 nan 8.300 nan 0.000 0.444 200 D N 3.319 123.772 120.400 0.088 0.000 2.217 200 D HA 0.567 5.208 4.640 0.001 0.000 0.243 200 D C -1.051 175.251 176.300 0.004 0.000 1.054 200 D CA -0.345 53.663 54.000 0.012 0.000 0.838 200 D CB 1.752 42.553 40.800 0.001 0.000 1.162 200 D HN 0.330 nan 8.370 nan 0.000 0.472 201 V N 0.560 120.433 119.914 -0.067 0.000 3.126 201 V HA 0.966 5.087 4.120 0.001 0.000 0.314 201 V C 0.533 176.662 176.094 0.059 0.000 1.138 201 V CA -0.911 61.364 62.300 -0.041 0.000 1.034 201 V CB 1.347 32.998 31.823 -0.286 0.000 1.075 201 V HN 0.550 nan 8.190 nan 0.000 0.442 202 G N -0.049 108.863 108.800 0.186 0.000 2.415 202 G HA2 0.505 4.466 3.960 0.001 0.000 0.269 202 G HA3 0.505 4.466 3.960 0.001 0.000 0.269 202 G C 0.662 175.806 174.900 0.407 0.000 1.209 202 G CA -0.053 45.182 45.100 0.225 0.000 0.835 202 G HN 1.531 nan 8.290 nan 0.000 0.534 203 G N 0.327 109.309 108.800 0.303 0.000 3.044 203 G HA2 0.186 4.146 3.960 0.001 0.000 0.223 203 G HA3 0.186 4.146 3.960 0.001 0.000 0.223 203 G C 0.656 175.668 174.900 0.186 0.000 1.123 203 G CA -0.137 45.167 45.100 0.341 0.000 0.765 203 G HN 0.537 nan 8.290 nan 0.000 0.546 204 Q N 0.187 120.063 119.800 0.126 0.000 2.421 204 Q HA 0.372 4.713 4.340 0.001 0.000 0.255 204 Q C 1.520 177.527 176.000 0.012 0.000 1.013 204 Q CA -0.090 55.753 55.803 0.067 0.000 0.895 204 Q CB 0.847 29.620 28.738 0.059 0.000 1.271 204 Q HN 0.166 nan 8.270 nan 0.000 0.460 205 R N 0.538 121.032 120.500 -0.009 0.000 2.159 205 R HA -0.306 4.035 4.340 0.001 0.000 0.249 205 R C 2.151 178.408 176.300 -0.072 0.000 1.136 205 R CA 1.970 58.037 56.100 -0.055 0.000 0.951 205 R CB -0.700 29.587 30.300 -0.022 0.000 0.876 205 R HN 0.820 nan 8.270 nan 0.000 0.440 206 S N 0.702 116.386 115.700 -0.026 0.000 2.392 206 S HA -0.198 4.272 4.470 0.001 0.000 0.232 206 S C 1.680 176.268 174.600 -0.019 0.000 1.041 206 S CA 1.556 59.747 58.200 -0.015 0.000 1.026 206 S CB -0.118 63.090 63.200 0.013 0.000 0.845 206 S HN 0.313 nan 8.310 nan 0.000 0.465 207 E N 0.707 120.905 120.200 -0.003 0.000 2.299 207 E HA 0.056 4.406 4.350 0.001 0.000 0.193 207 E C 2.332 178.886 176.600 -0.076 0.000 0.998 207 E CA 0.266 56.699 56.400 0.055 0.000 0.851 207 E CB -0.196 29.615 29.700 0.185 0.000 0.795 207 E HN 0.657 nan 8.360 nan 0.000 0.492 208 R N 1.290 121.568 120.500 -0.369 0.000 2.115 208 R HA -0.062 4.278 4.340 0.001 0.000 0.226 208 R C 2.300 178.219 176.300 -0.635 0.000 1.100 208 R CA 0.943 56.430 56.100 -1.022 0.000 0.980 208 R CB -0.427 29.289 30.300 -0.974 0.000 0.875 208 R HN 0.165 nan 8.270 nan 0.000 0.445 209 K N 1.736 121.958 120.400 -0.296 0.000 2.360 209 K HA -0.139 4.181 4.320 0.001 0.000 0.201 209 K C 1.158 177.685 176.600 -0.120 0.000 1.046 209 K CA 1.468 57.648 56.287 -0.178 0.000 0.940 209 K CB -0.010 32.432 32.500 -0.096 0.000 0.748 209 K HN 0.094 nan 8.250 nan 0.000 0.465 210 K N -0.586 119.804 120.400 -0.016 0.000 2.400 210 K HA 0.009 4.330 4.320 0.001 0.000 0.194 210 K C 1.237 177.943 176.600 0.178 0.000 1.033 210 K CA 0.308 56.694 56.287 0.165 0.000 1.021 210 K CB 0.059 32.702 32.500 0.239 0.000 0.808 210 K HN 0.166 nan 8.250 nan 0.000 0.505 211 W N 1.288 122.435 121.300 -0.255 0.000 2.374 211 W HA -0.027 4.633 4.660 0.001 0.000 0.288 211 W C 1.746 177.617 176.519 -1.080 0.000 1.218 211 W CA -0.088 56.989 57.345 -0.447 0.000 1.245 211 W CB -0.723 28.535 29.460 -0.336 0.000 1.126 211 W HN 0.047 nan 8.180 nan 0.000 0.545 212 I N 0.217 120.228 120.570 -0.932 0.000 2.315 212 I HA -0.378 3.792 4.170 0.001 0.000 0.251 212 I C 2.009 177.720 176.117 -0.677 0.000 1.125 212 I CA 1.806 62.432 61.300 -1.123 0.000 1.392 212 I CB -0.245 37.358 38.000 -0.661 0.000 1.065 212 I HN -0.011 nan 8.210 nan 0.000 0.424 213 H N -0.574 118.316 119.070 -0.301 0.000 2.518 213 H HA -0.136 4.420 4.556 0.001 0.000 0.289 213 H C 2.053 177.275 175.328 -0.177 0.000 1.051 213 H CA 1.383 57.333 56.048 -0.163 0.000 1.280 213 H CB -0.160 29.555 29.762 -0.079 0.000 1.380 213 H HN 0.637 nan 8.280 nan 0.000 0.566 214 C N -1.778 117.451 119.300 -0.118 0.000 3.104 214 C HA 0.288 4.749 4.460 0.001 0.000 0.284 214 C C 1.788 176.746 174.990 -0.054 0.000 1.326 214 C CA -0.758 58.134 59.018 -0.211 0.000 1.725 214 C CB -1.694 25.839 27.740 -0.344 0.000 2.156 214 C HN 0.407 nan 8.230 nan 0.000 0.638 215 F N 1.704 121.425 119.950 -0.381 0.000 2.710 215 F HA 0.130 4.657 4.527 0.001 0.000 0.298 215 F C 1.608 177.121 175.800 -0.478 0.000 1.137 215 F CA 0.092 57.763 58.000 -0.549 0.000 1.444 215 F CB 0.172 38.384 39.000 -1.314 0.000 1.111 215 F HN 0.404 nan 8.300 nan 0.000 0.580 216 E N 0.407 120.559 120.200 -0.081 0.000 2.289 216 E HA 0.265 4.615 4.350 0.001 0.000 0.278 216 E C 0.777 177.417 176.600 0.067 0.000 1.032 216 E CA 0.333 56.774 56.400 0.068 0.000 0.854 216 E CB 0.882 30.642 29.700 0.099 0.000 1.046 216 E HN 0.322 nan 8.360 nan 0.000 0.409 217 G N 3.235 112.110 108.800 0.125 0.000 2.273 217 G HA2 -0.238 3.723 3.960 0.001 0.000 0.280 217 G HA3 -0.238 3.723 3.960 0.001 0.000 0.280 217 G C 0.005 174.953 174.900 0.080 0.000 1.047 217 G CA 0.246 45.402 45.100 0.093 0.000 0.869 217 G HN 0.433 nan 8.290 nan 0.000 0.502 218 V N 0.326 120.313 119.914 0.122 0.000 2.530 218 V HA 0.372 4.493 4.120 0.001 0.000 0.282 218 V C 1.648 177.791 176.094 0.082 0.000 1.048 218 V CA 0.733 63.093 62.300 0.099 0.000 0.997 218 V CB 1.352 33.258 31.823 0.139 0.000 0.987 218 V HN 0.452 nan 8.190 nan 0.000 0.477 219 T N 2.912 117.485 114.554 0.032 0.000 2.976 219 T HA 0.348 4.698 4.350 0.001 0.000 0.257 219 T C 0.492 175.191 174.700 -0.001 0.000 1.051 219 T CA 0.933 63.037 62.100 0.008 0.000 1.141 219 T CB 0.324 69.169 68.868 -0.039 0.000 0.881 219 T HN 0.848 nan 8.240 nan 0.000 0.461 220 A N 0.561 123.374 122.820 -0.011 0.000 2.574 220 A HA 0.742 5.062 4.320 0.001 0.000 0.297 220 A C -1.650 175.888 177.584 -0.076 0.000 1.062 220 A CA -0.758 51.264 52.037 -0.025 0.000 0.686 220 A CB 1.174 20.180 19.000 0.010 0.000 1.285 220 A HN 0.298 nan 8.150 nan 0.000 0.403 221 I N 2.025 122.521 120.570 -0.123 0.000 2.436 221 I HA 0.379 4.550 4.170 0.001 0.000 0.289 221 I C -0.849 175.208 176.117 -0.101 0.000 1.010 221 I CA -0.407 60.791 61.300 -0.169 0.000 1.098 221 I CB 1.912 39.726 38.000 -0.310 0.000 1.266 221 I HN 0.526 nan 8.210 nan 0.000 0.434 222 I N 6.337 126.816 120.570 -0.151 0.000 2.297 222 I HA 0.196 4.366 4.170 0.001 0.000 0.291 222 I C -0.608 175.394 176.117 -0.192 0.000 1.033 222 I CA -0.266 60.854 61.300 -0.300 0.000 1.253 222 I CB 0.577 38.238 38.000 -0.565 0.000 1.396 222 I HN 0.412 nan 8.210 nan 0.000 0.476 223 F N 7.075 126.901 119.950 -0.208 0.000 2.391 223 F HA 0.383 4.911 4.527 0.001 0.000 0.359 223 F C 0.153 175.875 175.800 -0.130 0.000 1.122 223 F CA -0.410 57.528 58.000 -0.102 0.000 1.120 223 F CB 0.429 39.449 39.000 0.032 0.000 1.142 223 F HN 0.381 nan 8.300 nan 0.000 0.483 224 C N 5.691 124.813 119.300 -0.297 0.000 2.401 224 C HA 0.719 5.180 4.460 0.001 0.000 0.365 224 C C -0.171 174.749 174.990 -0.117 0.000 1.250 224 C CA -0.853 58.094 59.018 -0.118 0.000 2.131 224 C CB 0.634 28.312 27.740 -0.104 0.000 2.445 224 C HN 0.582 nan 8.230 nan 0.000 0.550 225 V N 2.602 122.494 119.914 -0.037 0.000 2.638 225 V HA 0.638 4.758 4.120 0.001 0.000 0.306 225 V C 0.199 176.282 176.094 -0.018 0.000 1.052 225 V CA -0.417 61.860 62.300 -0.038 0.000 0.885 225 V CB 1.792 33.444 31.823 -0.286 0.000 0.999 225 V HN 1.042 nan 8.190 nan 0.000 0.424 226 A N 4.681 127.529 122.820 0.046 0.000 2.350 226 A HA 0.534 4.855 4.320 0.001 0.000 0.293 226 A C 0.963 178.611 177.584 0.107 0.000 1.231 226 A CA -0.226 51.856 52.037 0.073 0.000 0.883 226 A CB 0.069 19.120 19.000 0.084 0.000 1.133 226 A HN 0.937 nan 8.150 nan 0.000 0.533 227 L N 2.371 123.648 121.223 0.091 0.000 2.131 227 L HA -0.179 4.162 4.340 0.001 0.000 0.210 227 L C 2.394 179.509 176.870 0.408 0.000 1.092 227 L CA 1.797 56.695 54.840 0.097 0.000 0.759 227 L CB -0.157 41.831 42.059 -0.117 0.000 0.903 227 L HN 0.843 nan 8.230 nan 0.000 0.435 228 S N -2.129 113.795 115.700 0.372 0.000 2.607 228 S HA -0.055 4.415 4.470 0.001 0.000 0.224 228 S C 0.996 175.675 174.600 0.131 0.000 0.969 228 S CA 0.270 58.682 58.200 0.353 0.000 0.927 228 S CB -0.209 63.124 63.200 0.222 0.000 0.772 228 S HN 0.309 nan 8.310 nan 0.000 0.533 229 D N 1.425 121.918 120.400 0.156 0.000 2.349 229 D HA 0.067 4.708 4.640 0.001 0.000 0.224 229 D C 1.279 177.597 176.300 0.030 0.000 1.029 229 D CA 0.134 54.170 54.000 0.061 0.000 0.879 229 D CB -0.337 40.525 40.800 0.104 0.000 0.906 229 D HN 0.779 nan 8.370 nan 0.000 0.528 230 Y N 0.393 120.748 120.300 0.092 0.000 2.403 230 Y HA -0.077 4.473 4.550 0.001 0.000 0.291 230 Y C 0.865 176.734 175.900 -0.052 0.000 1.143 230 Y CA 1.040 59.161 58.100 0.035 0.000 1.257 230 Y CB -0.345 38.194 38.460 0.131 0.000 0.984 230 Y HN -0.123 nan 8.280 nan 0.000 0.550 231 D N -0.141 119.948 120.400 -0.519 0.000 2.501 231 D HA 0.173 4.813 4.640 0.001 0.000 0.224 231 D C -0.052 176.101 176.300 -0.244 0.000 1.202 231 D CA -0.078 53.705 54.000 -0.363 0.000 0.829 231 D CB -0.504 40.007 40.800 -0.481 0.000 1.023 231 D HN 0.402 nan 8.370 nan 0.000 0.499 232 L N -0.251 120.856 121.223 -0.193 0.000 2.331 232 L HA 0.635 4.976 4.340 0.001 0.000 0.268 232 L C -0.123 176.693 176.870 -0.090 0.000 1.015 232 L CA -1.379 53.381 54.840 -0.133 0.000 0.807 232 L CB 2.124 44.120 42.059 -0.105 0.000 1.293 232 L HN -0.215 nan 8.230 nan 0.000 0.451 233 V N 1.208 121.085 119.914 -0.061 0.000 2.715 233 V HA 0.369 4.489 4.120 0.001 0.000 0.310 233 V C 0.104 176.195 176.094 -0.004 0.000 1.054 233 V CA -0.745 61.536 62.300 -0.033 0.000 0.928 233 V CB 2.334 34.141 31.823 -0.025 0.000 1.007 233 V HN 0.456 nan 8.190 nan 0.000 0.437 234 L N 2.980 124.211 121.223 0.015 0.000 2.514 234 L HA 0.108 4.449 4.340 0.001 0.000 0.280 234 L C 1.724 178.613 176.870 0.032 0.000 1.223 234 L CA 0.498 55.358 54.840 0.032 0.000 0.864 234 L CB 0.540 42.624 42.059 0.042 0.000 1.118 234 L HN 0.892 nan 8.230 nan 0.000 0.494 235 A N 2.464 125.307 122.820 0.039 0.000 1.972 235 A HA -0.148 4.173 4.320 0.001 0.000 0.219 235 A C 1.875 179.484 177.584 0.041 0.000 1.169 235 A CA 1.387 53.450 52.037 0.043 0.000 0.635 235 A CB -0.311 18.718 19.000 0.050 0.000 0.810 235 A HN 0.888 nan 8.150 nan 0.000 0.446 236 E N -0.528 119.695 120.200 0.039 0.000 2.358 236 E HA 0.047 4.398 4.350 0.001 0.000 0.195 236 E C -0.226 176.392 176.600 0.031 0.000 1.010 236 E CA 0.877 57.298 56.400 0.035 0.000 0.856 236 E CB 0.201 29.920 29.700 0.032 0.000 0.795 236 E HN 0.473 nan 8.360 nan 0.000 0.504 237 D N -1.309 119.111 120.400 0.032 0.000 2.312 237 D HA 0.128 4.769 4.640 0.001 0.000 0.229 237 D C 0.474 176.790 176.300 0.027 0.000 1.337 237 D CA 0.318 54.335 54.000 0.029 0.000 0.964 237 D CB 0.196 41.014 40.800 0.030 0.000 1.456 237 D HN -0.036 nan 8.370 nan 0.000 0.547 238 E N 2.054 122.269 120.200 0.026 0.000 2.267 238 E HA -0.194 4.156 4.350 0.001 0.000 0.197 238 E C 1.182 177.792 176.600 0.016 0.000 0.998 238 E CA 1.503 57.916 56.400 0.022 0.000 0.830 238 E CB -0.393 29.322 29.700 0.025 0.000 0.751 238 E HN 0.674 nan 8.360 nan 0.000 0.491 239 E N -1.895 118.317 120.200 0.020 0.000 2.479 239 E HA 0.226 4.576 4.350 0.001 0.000 0.193 239 E C 0.283 176.898 176.600 0.025 0.000 1.049 239 E CA -0.091 56.322 56.400 0.021 0.000 0.870 239 E CB 0.359 30.074 29.700 0.025 0.000 0.944 239 E HN 0.487 nan 8.360 nan 0.000 0.492 240 M N 1.572 121.187 119.600 0.026 0.000 2.167 240 M HA 0.193 4.673 4.480 0.001 0.000 0.333 240 M C -0.731 175.572 176.300 0.005 0.000 1.030 240 M CA -0.621 54.701 55.300 0.037 0.000 0.963 240 M CB 1.130 33.762 32.600 0.054 0.000 1.589 240 M HN -0.233 nan 8.290 nan 0.000 0.431 241 N N 3.752 122.427 118.700 -0.041 0.000 2.454 241 N HA 0.044 4.784 4.740 0.001 0.000 0.260 241 N C 0.390 175.873 175.510 -0.046 0.000 1.218 241 N CA 0.491 53.456 53.050 -0.141 0.000 0.904 241 N CB 0.807 39.008 38.487 -0.476 0.000 1.065 241 N HN 0.825 nan 8.380 nan 0.000 0.462 242 R N 2.648 123.133 120.500 -0.025 0.000 2.096 242 R HA -0.160 4.181 4.340 0.001 0.000 0.235 242 R C 1.836 178.209 176.300 0.123 0.000 1.127 242 R CA 1.440 57.572 56.100 0.053 0.000 0.968 242 R CB -0.093 30.234 30.300 0.045 0.000 0.861 242 R HN 0.621 nan 8.270 nan 0.000 0.440 243 M N -0.448 119.213 119.600 0.103 0.000 2.156 243 M HA -0.106 4.375 4.480 0.001 0.000 0.264 243 M C 1.681 178.145 176.300 0.274 0.000 1.067 243 M CA 1.718 57.153 55.300 0.225 0.000 1.131 243 M CB -0.088 32.633 32.600 0.203 0.000 1.368 243 M HN 0.179 nan 8.290 nan 0.000 0.416 244 H N -1.150 117.947 119.070 0.044 0.000 2.353 244 H HA -0.217 4.339 4.556 0.001 0.000 0.298 244 H C 1.953 177.326 175.328 0.075 0.000 1.103 244 H CA 1.433 57.499 56.048 0.029 0.000 1.293 244 H CB -0.015 29.751 29.762 0.005 0.000 1.372 244 H HN 0.436 nan 8.280 nan 0.000 0.501 245 E N 0.748 121.089 120.200 0.235 0.000 2.058 245 E HA -0.170 4.181 4.350 0.001 0.000 0.194 245 E C 2.531 179.286 176.600 0.259 0.000 0.997 245 E CA 1.442 57.960 56.400 0.197 0.000 0.801 245 E CB -0.240 29.557 29.700 0.161 0.000 0.746 245 E HN 0.210 nan 8.360 nan 0.000 0.450 246 S N -0.913 114.985 115.700 0.330 0.000 2.368 246 S HA -0.196 4.275 4.470 0.001 0.000 0.225 246 S C 2.016 176.962 174.600 0.575 0.000 1.030 246 S CA 1.624 60.129 58.200 0.508 0.000 0.999 246 S CB -0.279 63.247 63.200 0.543 0.000 0.844 246 S HN 0.334 nan 8.310 nan 0.000 0.459 247 M N 1.034 120.806 119.600 0.287 0.000 2.065 247 M HA -0.123 4.358 4.480 0.001 0.000 0.259 247 M C 2.551 178.903 176.300 0.087 0.000 1.069 247 M CA 2.131 57.391 55.300 -0.065 0.000 1.110 247 M CB -0.624 31.823 32.600 -0.255 0.000 1.328 247 M HN 0.400 nan 8.290 nan 0.000 0.405 248 K N 0.685 121.147 120.400 0.103 0.000 2.103 248 K HA -0.166 4.154 4.320 0.001 0.000 0.207 248 K C 1.767 178.458 176.600 0.151 0.000 1.048 248 K CA 1.311 57.653 56.287 0.091 0.000 0.930 248 K CB -0.935 31.613 32.500 0.079 0.000 0.716 248 K HN 0.402 nan 8.250 nan 0.000 0.444 249 L N -0.274 121.109 121.223 0.267 0.000 2.072 249 L HA 0.197 4.538 4.340 0.001 0.000 0.205 249 L C 2.146 179.246 176.870 0.384 0.000 1.079 249 L CA 1.919 56.981 54.840 0.369 0.000 0.752 249 L CB -0.783 41.580 42.059 0.506 0.000 0.906 249 L HN 0.422 nan 8.230 nan 0.000 0.436 250 F N 0.419 120.427 119.950 0.097 0.000 2.171 250 F HA -0.205 4.323 4.527 0.001 0.000 0.300 250 F C 2.300 178.023 175.800 -0.128 0.000 1.090 250 F CA 1.783 59.561 58.000 -0.369 0.000 1.293 250 F CB -0.551 38.213 39.000 -0.393 0.000 1.013 250 F HN 0.276 nan 8.300 nan 0.000 0.486 251 D N -0.503 119.813 120.400 -0.140 0.000 2.106 251 D HA -0.225 4.416 4.640 0.001 0.000 0.191 251 D C 2.442 178.649 176.300 -0.156 0.000 0.997 251 D CA 1.747 55.628 54.000 -0.198 0.000 0.834 251 D CB -0.457 40.303 40.800 -0.065 0.000 0.956 251 D HN 0.344 nan 8.370 nan 0.000 0.448 252 S N -0.884 114.805 115.700 -0.018 0.000 2.368 252 S HA -0.089 4.382 4.470 0.001 0.000 0.225 252 S C 2.078 176.745 174.600 0.111 0.000 1.030 252 S CA 0.739 58.978 58.200 0.065 0.000 0.999 252 S CB -0.165 63.116 63.200 0.136 0.000 0.844 252 S HN 0.209 nan 8.310 nan 0.000 0.459 253 I N 1.166 121.814 120.570 0.130 0.000 2.233 253 I HA -0.083 4.087 4.170 0.001 0.000 0.243 253 I C 2.803 178.971 176.117 0.084 0.000 1.093 253 I CA 0.720 62.164 61.300 0.241 0.000 1.380 253 I CB -1.831 36.384 38.000 0.357 0.000 1.067 253 I HN 0.467 nan 8.210 nan 0.000 0.413 254 C N 1.968 121.078 119.300 -0.317 0.000 2.413 254 C HA -0.135 4.326 4.460 0.001 0.000 0.277 254 C C 2.228 177.123 174.990 -0.158 0.000 1.265 254 C CA 1.106 59.874 59.018 -0.416 0.000 1.752 254 C CB -1.172 25.922 27.740 -1.077 0.000 1.998 254 C HN 0.503 nan 8.230 nan 0.000 0.489 255 N N 0.662 119.287 118.700 -0.126 0.000 2.236 255 N HA 0.068 4.808 4.740 0.001 0.000 0.196 255 N C -0.132 175.379 175.510 0.001 0.000 1.114 255 N CA 0.066 53.077 53.050 -0.064 0.000 0.859 255 N CB -0.507 37.928 38.487 -0.088 0.000 0.982 255 N HN 0.542 nan 8.380 nan 0.000 0.493 256 N N 2.130 120.871 118.700 0.069 0.000 2.454 256 N HA -0.019 4.721 4.740 0.001 0.000 0.260 256 N C 1.063 176.565 175.510 -0.014 0.000 1.218 256 N CA 0.080 53.167 53.050 0.062 0.000 0.904 256 N CB 0.849 39.409 38.487 0.123 0.000 1.065 256 N HN -0.090 nan 8.380 nan 0.000 0.462 257 K N 2.515 122.865 120.400 -0.084 0.000 2.211 257 K HA -0.141 4.180 4.320 0.001 0.000 0.204 257 K C 1.700 178.188 176.600 -0.186 0.000 1.047 257 K CA 0.750 56.951 56.287 -0.144 0.000 0.935 257 K CB -0.045 32.320 32.500 -0.225 0.000 0.728 257 K HN 0.670 nan 8.250 nan 0.000 0.452 258 W N 0.131 121.201 121.300 -0.383 0.000 2.392 258 W HA -0.110 4.550 4.660 0.001 0.000 0.279 258 W C 0.500 176.731 176.519 -0.479 0.000 1.225 258 W CA 0.829 57.838 57.345 -0.560 0.000 1.233 258 W CB -0.129 28.692 29.460 -1.065 0.000 1.122 258 W HN -0.047 nan 8.180 nan 0.000 0.561 259 F N -0.639 119.388 119.950 0.128 0.000 2.735 259 F HA 0.140 4.667 4.527 0.001 0.000 0.304 259 F C 1.770 177.584 175.800 0.023 0.000 1.119 259 F CA -0.126 57.898 58.000 0.040 0.000 1.280 259 F CB -1.013 37.976 39.000 -0.019 0.000 0.994 259 F HN -0.370 nan 8.300 nan 0.000 0.520 260 T N -0.974 113.662 114.554 0.136 0.000 2.720 260 T HA -0.180 4.171 4.350 0.001 0.000 0.268 260 T C 1.177 175.928 174.700 0.085 0.000 1.037 260 T CA 1.794 63.940 62.100 0.077 0.000 1.144 260 T CB -0.048 68.833 68.868 0.022 0.000 0.864 260 T HN 0.098 nan 8.240 nan 0.000 0.444 261 D N 0.924 121.383 120.400 0.098 0.000 2.368 261 D HA 0.150 4.790 4.640 0.001 0.000 0.218 261 D C 0.022 176.383 176.300 0.101 0.000 1.112 261 D CA 0.195 54.245 54.000 0.083 0.000 0.834 261 D CB 0.252 41.089 40.800 0.062 0.000 0.953 261 D HN 0.300 nan 8.370 nan 0.000 0.505 262 T N 0.182 114.821 114.554 0.141 0.000 2.875 262 T HA 0.288 4.638 4.350 0.001 0.000 0.284 262 T C 0.384 175.145 174.700 0.100 0.000 0.995 262 T CA -0.480 61.692 62.100 0.119 0.000 1.060 262 T CB 1.710 70.675 68.868 0.162 0.000 0.967 262 T HN -0.228 nan 8.240 nan 0.000 0.476 263 S N 3.402 119.150 115.700 0.081 0.000 2.465 263 S HA 0.217 4.687 4.470 0.001 0.000 0.280 263 S C 0.314 174.992 174.600 0.129 0.000 1.232 263 S CA -0.598 57.688 58.200 0.143 0.000 1.066 263 S CB -0.205 63.023 63.200 0.048 0.000 0.929 263 S HN 0.424 nan 8.310 nan 0.000 0.494 264 I N 4.945 125.635 120.570 0.200 0.000 2.312 264 I HA 0.310 4.481 4.170 0.001 0.000 0.291 264 I C -0.301 175.978 176.117 0.269 0.000 1.031 264 I CA -0.355 61.044 61.300 0.164 0.000 1.293 264 I CB 0.366 38.455 38.000 0.148 0.000 1.403 264 I HN 0.418 nan 8.210 nan 0.000 0.484 265 I N 7.387 128.072 120.570 0.192 0.000 2.404 265 I HA 0.348 4.518 4.170 0.001 0.000 0.293 265 I C -0.380 175.819 176.117 0.135 0.000 0.992 265 I CA -0.598 60.833 61.300 0.219 0.000 1.149 265 I CB 1.859 39.944 38.000 0.142 0.000 1.315 265 I HN 0.315 nan 8.210 nan 0.000 0.446 266 L N 6.981 128.301 121.223 0.163 0.000 2.319 266 L HA 0.597 4.938 4.340 0.001 0.000 0.281 266 L C -1.582 175.414 176.870 0.211 0.000 1.005 266 L CA -0.057 54.798 54.840 0.025 0.000 0.828 266 L CB 0.637 42.528 42.059 -0.281 0.000 1.227 266 L HN 0.206 nan 8.230 nan 0.000 0.415 267 F N 6.109 126.012 119.950 -0.077 0.000 2.350 267 F HA 0.382 4.910 4.527 0.001 0.000 0.365 267 F C 0.066 175.740 175.800 -0.210 0.000 1.122 267 F CA -0.948 56.999 58.000 -0.088 0.000 1.139 267 F CB 0.879 39.865 39.000 -0.022 0.000 1.220 267 F HN 0.312 nan 8.300 nan 0.000 0.499 268 L N 4.590 125.682 121.223 -0.218 0.000 2.356 268 L HA 0.194 4.534 4.340 0.001 0.000 0.282 268 L C 0.343 177.133 176.870 -0.133 0.000 1.132 268 L CA -0.246 54.385 54.840 -0.349 0.000 0.923 268 L CB -0.212 41.386 42.059 -0.769 0.000 1.278 268 L HN 0.486 nan 8.230 nan 0.000 0.436 269 N N 2.464 121.144 118.700 -0.033 0.000 2.478 269 N HA 0.263 5.003 4.740 0.001 0.000 0.275 269 N C -0.064 175.491 175.510 0.075 0.000 1.221 269 N CA -0.486 52.587 53.050 0.037 0.000 0.979 269 N CB 0.769 39.295 38.487 0.066 0.000 1.202 269 N HN 0.318 nan 8.380 nan 0.000 0.564 270 K N -0.853 119.602 120.400 0.092 0.000 3.071 270 K HA -0.230 4.091 4.320 0.001 0.000 0.265 270 K C 0.541 177.271 176.600 0.218 0.000 1.060 270 K CA 0.922 57.285 56.287 0.128 0.000 0.767 270 K CB -1.125 31.449 32.500 0.123 0.000 1.241 270 K HN 0.708 nan 8.250 nan 0.000 0.486 271 K N 0.243 120.782 120.400 0.233 0.000 2.148 271 K HA -0.188 4.133 4.320 0.001 0.000 0.204 271 K C 1.356 178.172 176.600 0.360 0.000 1.050 271 K CA 1.862 58.376 56.287 0.377 0.000 0.942 271 K CB -0.050 32.684 32.500 0.390 0.000 0.724 271 K HN 0.341 nan 8.250 nan 0.000 0.446 272 D N 2.220 122.737 120.400 0.195 0.000 2.117 272 D HA -0.213 4.428 4.640 0.001 0.000 0.197 272 D C 2.134 178.527 176.300 0.155 0.000 0.987 272 D CA 1.139 55.213 54.000 0.123 0.000 0.829 272 D CB -0.568 40.267 40.800 0.058 0.000 0.961 272 D HN 0.335 nan 8.370 nan 0.000 0.460 273 L N -0.959 120.371 121.223 0.177 0.000 2.056 273 L HA -0.061 4.279 4.340 0.001 0.000 0.207 273 L C 2.630 179.636 176.870 0.227 0.000 1.078 273 L CA 0.841 55.782 54.840 0.167 0.000 0.749 273 L CB -0.525 41.621 42.059 0.144 0.000 0.901 273 L HN -0.075 nan 8.230 nan 0.000 0.433 274 F N 1.150 121.211 119.950 0.184 0.000 2.095 274 F HA -0.267 4.260 4.527 0.001 0.000 0.298 274 F C 2.574 178.532 175.800 0.264 0.000 1.104 274 F CA 2.002 60.153 58.000 0.252 0.000 1.232 274 F CB -0.165 39.000 39.000 0.274 0.000 0.987 274 F HN 0.087 nan 8.300 nan 0.000 0.475 275 E N -0.315 120.080 120.200 0.326 0.000 2.153 275 E HA -0.215 4.136 4.350 0.001 0.000 0.194 275 E C 1.963 178.578 176.600 0.026 0.000 0.988 275 E CA 1.237 57.753 56.400 0.194 0.000 0.811 275 E CB -0.074 29.658 29.700 0.053 0.000 0.746 275 E HN 0.375 nan 8.360 nan 0.000 0.466 276 E N 0.265 120.486 120.200 0.035 0.000 2.230 276 E HA -0.098 4.253 4.350 0.001 0.000 0.192 276 E C 1.698 178.290 176.600 -0.013 0.000 0.987 276 E CA 0.543 56.952 56.400 0.015 0.000 0.841 276 E CB 0.114 29.839 29.700 0.042 0.000 0.783 276 E HN 0.193 nan 8.360 nan 0.000 0.481 277 K N 0.355 120.737 120.400 -0.031 0.000 2.186 277 K HA -0.023 4.298 4.320 0.001 0.000 0.202 277 K C 2.038 178.620 176.600 -0.030 0.000 1.052 277 K CA 0.204 56.473 56.287 -0.031 0.000 0.965 277 K CB 0.040 32.542 32.500 0.002 0.000 0.746 277 K HN -0.053 nan 8.250 nan 0.000 0.457 278 I N 2.189 122.653 120.570 -0.177 0.000 2.454 278 I HA -0.220 3.951 4.170 0.001 0.000 0.254 278 I C 1.436 177.505 176.117 -0.081 0.000 1.156 278 I CA 1.485 62.657 61.300 -0.213 0.000 1.433 278 I CB 0.017 37.680 38.000 -0.562 0.000 1.082 278 I HN 0.088 nan 8.210 nan 0.000 0.432 279 K N -0.402 119.964 120.400 -0.058 0.000 2.097 279 K HA -0.128 4.193 4.320 0.001 0.000 0.206 279 K C 2.026 178.622 176.600 -0.007 0.000 1.049 279 K CA 1.409 57.684 56.287 -0.020 0.000 0.933 279 K CB -0.138 32.354 32.500 -0.013 0.000 0.717 279 K HN 0.152 nan 8.250 nan 0.000 0.442 280 K N -0.150 120.244 120.400 -0.009 0.000 2.334 280 K HA 0.132 4.452 4.320 0.001 0.000 0.195 280 K C 0.679 177.279 176.600 0.000 0.000 1.045 280 K CA 0.130 56.410 56.287 -0.011 0.000 1.004 280 K CB 1.186 33.667 32.500 -0.032 0.000 0.837 280 K HN 0.057 nan 8.250 nan 0.000 0.510 281 S N 1.386 117.107 115.700 0.034 0.000 2.736 281 S HA 0.467 4.938 4.470 0.001 0.000 0.285 281 S C -3.063 171.648 174.600 0.184 0.000 1.163 281 S CA -1.935 56.305 58.200 0.066 0.000 1.025 281 S CB 1.299 64.492 63.200 -0.011 0.000 1.030 281 S HN -0.012 nan 8.310 nan 0.000 0.486 282 P HA 0.211 nan 4.420 nan 0.000 0.275 282 P C 0.844 178.270 177.300 0.211 0.000 1.228 282 P CA -0.646 62.539 63.100 0.143 0.000 0.786 282 P CB 0.615 32.379 31.700 0.106 0.000 0.927 283 L N 3.196 124.450 121.223 0.051 0.000 2.191 283 L HA -0.149 4.191 4.340 0.001 0.000 0.212 283 L C 1.999 178.930 176.870 0.102 0.000 1.103 283 L CA 2.524 57.302 54.840 -0.103 0.000 0.769 283 L CB -1.655 40.122 42.059 -0.470 0.000 0.908 283 L HN 0.481 nan 8.230 nan 0.000 0.438 284 T N -3.442 111.213 114.554 0.169 0.000 2.977 284 T HA -0.185 4.166 4.350 0.001 0.000 0.271 284 T C 1.976 176.757 174.700 0.135 0.000 1.105 284 T CA 1.378 63.588 62.100 0.183 0.000 1.116 284 T CB -0.842 68.120 68.868 0.157 0.000 0.878 284 T HN 0.418 nan 8.240 nan 0.000 0.509 285 I N 0.409 121.054 120.570 0.125 0.000 2.248 285 I HA -0.186 3.984 4.170 0.001 0.000 0.248 285 I C 2.903 179.029 176.117 0.015 0.000 1.107 285 I CA 1.262 62.606 61.300 0.072 0.000 1.373 285 I CB -0.437 37.601 38.000 0.065 0.000 1.055 285 I HN 0.497 nan 8.210 nan 0.000 0.418 286 C N -0.446 118.860 119.300 0.010 0.000 2.524 286 C HA 0.004 4.465 4.460 0.001 0.000 0.284 286 C C 0.833 175.700 174.990 -0.205 0.000 1.346 286 C CA -0.060 58.819 59.018 -0.232 0.000 1.739 286 C CB -0.405 27.135 27.740 -0.334 0.000 2.119 286 C HN 0.364 nan 8.230 nan 0.000 0.501 287 Y N 1.454 121.868 120.300 0.191 0.000 2.863 287 Y HA 0.360 4.911 4.550 0.001 0.000 0.348 287 Y C -1.770 174.227 175.900 0.161 0.000 1.028 287 Y CA -2.621 55.605 58.100 0.210 0.000 1.213 287 Y CB 0.217 38.788 38.460 0.185 0.000 1.120 287 Y HN 0.222 nan 8.280 nan 0.000 0.598 288 P HA -0.179 nan 4.420 nan 0.000 0.220 288 P C 1.405 178.805 177.300 0.168 0.000 1.144 288 P CA 2.073 65.283 63.100 0.183 0.000 0.800 288 P CB 0.319 32.104 31.700 0.142 0.000 0.772 289 E N -1.161 119.165 120.200 0.209 0.000 2.358 289 E HA -0.133 4.217 4.350 0.001 0.000 0.195 289 E C 0.567 177.248 176.600 0.136 0.000 1.010 289 E CA -0.209 56.291 56.400 0.167 0.000 0.856 289 E CB -1.369 28.449 29.700 0.196 0.000 0.795 289 E HN 0.294 nan 8.360 nan 0.000 0.504 290 Y N 0.898 121.174 120.300 -0.040 0.000 2.802 290 Y HA 0.251 4.802 4.550 0.001 0.000 0.333 290 Y C 1.403 177.209 175.900 -0.155 0.000 1.244 290 Y CA -0.153 57.761 58.100 -0.309 0.000 1.558 290 Y CB 0.587 38.755 38.460 -0.487 0.000 1.233 290 Y HN 0.067 nan 8.280 nan 0.000 0.547 291 A N 4.951 127.388 122.820 -0.638 0.000 2.343 291 A HA 0.370 4.691 4.320 0.001 0.000 0.223 291 A C 1.273 178.465 177.584 -0.655 0.000 1.214 291 A CA 0.401 52.155 52.037 -0.472 0.000 0.900 291 A CB -0.562 18.314 19.000 -0.207 0.000 0.942 291 A HN 0.888 nan 8.150 nan 0.000 0.507 292 G N -0.555 107.469 108.800 -1.294 0.000 2.535 292 G HA2 0.435 4.396 3.960 0.001 0.000 0.282 292 G HA3 0.435 4.396 3.960 0.001 0.000 0.282 292 G C 0.008 174.613 174.900 -0.491 0.000 1.350 292 G CA -0.044 44.592 45.100 -0.773 0.000 1.039 292 G HN 0.201 nan 8.290 nan 0.000 0.509 293 S N -0.445 115.200 115.700 -0.091 0.000 2.646 293 S HA 0.234 4.704 4.470 0.001 0.000 0.276 293 S C 0.235 174.941 174.600 0.178 0.000 1.222 293 S CA -0.623 57.596 58.200 0.031 0.000 1.014 293 S CB 0.886 64.099 63.200 0.022 0.000 0.991 293 S HN 0.479 nan 8.310 nan 0.000 0.533 294 N N 3.097 121.869 118.700 0.121 0.000 3.245 294 N HA 0.115 4.855 4.740 0.001 0.000 0.296 294 N C -0.134 175.399 175.510 0.038 0.000 1.254 294 N CA -0.035 53.065 53.050 0.083 0.000 1.190 294 N CB -0.021 38.498 38.487 0.052 0.000 1.460 294 N HN 0.666 nan 8.380 nan 0.000 0.538 295 T N -3.366 111.225 114.554 0.062 0.000 2.918 295 T HA 0.201 4.552 4.350 0.001 0.000 0.286 295 T C 1.172 175.929 174.700 0.095 0.000 1.026 295 T CA -0.790 61.353 62.100 0.072 0.000 1.031 295 T CB 1.571 70.491 68.868 0.086 0.000 1.046 295 T HN 0.239 nan 8.240 nan 0.000 0.479 296 Y N 2.056 122.364 120.300 0.013 0.000 2.081 296 Y HA -0.192 4.358 4.550 0.001 0.000 0.280 296 Y C 2.172 178.143 175.900 0.119 0.000 1.163 296 Y CA 2.378 60.531 58.100 0.088 0.000 1.135 296 Y CB -0.445 38.050 38.460 0.059 0.000 0.970 296 Y HN 0.847 nan 8.280 nan 0.000 0.498 297 E N 0.364 120.660 120.200 0.160 0.000 2.038 297 E HA -0.250 4.101 4.350 0.001 0.000 0.195 297 E C 2.166 178.746 176.600 -0.033 0.000 1.000 297 E CA 1.856 58.279 56.400 0.040 0.000 0.803 297 E CB -0.465 29.291 29.700 0.093 0.000 0.750 297 E HN 0.719 nan 8.360 nan 0.000 0.448 298 E N 0.285 120.513 120.200 0.046 0.000 2.072 298 E HA -0.087 4.264 4.350 0.001 0.000 0.190 298 E C 2.013 178.678 176.600 0.109 0.000 0.982 298 E CA 0.881 57.341 56.400 0.100 0.000 0.803 298 E CB -0.125 29.668 29.700 0.154 0.000 0.755 298 E HN 0.248 nan 8.360 nan 0.000 0.453 299 A N 1.150 124.002 122.820 0.053 0.000 1.930 299 A HA -0.017 4.303 4.320 0.001 0.000 0.217 299 A C 2.375 179.955 177.584 -0.007 0.000 1.175 299 A CA 1.524 53.526 52.037 -0.059 0.000 0.627 299 A CB -0.686 18.267 19.000 -0.078 0.000 0.815 299 A HN 0.407 nan 8.150 nan 0.000 0.443 300 A N 0.063 122.824 122.820 -0.100 0.000 1.902 300 A HA 0.130 4.451 4.320 0.001 0.000 0.217 300 A C 2.504 180.073 177.584 -0.025 0.000 1.181 300 A CA 2.121 53.988 52.037 -0.283 0.000 0.623 300 A CB -1.027 17.496 19.000 -0.795 0.000 0.818 300 A HN 1.044 nan 8.150 nan 0.000 0.443 301 A N -1.689 121.122 122.820 -0.016 0.000 1.902 301 A HA -0.140 4.180 4.320 0.001 0.000 0.217 301 A C 2.163 179.803 177.584 0.094 0.000 1.181 301 A CA 1.680 53.757 52.037 0.068 0.000 0.623 301 A CB -0.813 18.222 19.000 0.059 0.000 0.818 301 A HN 0.707 nan 8.150 nan 0.000 0.443 302 Y N 0.351 120.626 120.300 -0.041 0.000 2.200 302 Y HA -0.161 4.389 4.550 0.001 0.000 0.290 302 Y C 2.055 177.875 175.900 -0.133 0.000 1.137 302 Y CA 1.811 59.857 58.100 -0.090 0.000 1.163 302 Y CB -0.169 38.198 38.460 -0.156 0.000 0.988 302 Y HN 0.278 nan 8.280 nan 0.000 0.518 303 I N 0.037 120.670 120.570 0.106 0.000 2.142 303 I HA -0.376 3.794 4.170 0.001 0.000 0.240 303 I C 2.581 178.789 176.117 0.151 0.000 1.078 303 I CA 1.794 63.182 61.300 0.147 0.000 1.343 303 I CB -0.652 37.440 38.000 0.154 0.000 1.046 303 I HN 0.309 nan 8.210 nan 0.000 0.405 304 Q N 0.427 120.279 119.800 0.086 0.000 2.062 304 Q HA -0.294 4.047 4.340 0.001 0.000 0.209 304 Q C 2.531 178.554 176.000 0.038 0.000 0.996 304 Q CA 2.802 58.627 55.803 0.037 0.000 0.859 304 Q CB -0.202 28.586 28.738 0.083 0.000 0.920 304 Q HN 0.596 nan 8.270 nan 0.000 0.415 305 C N 0.729 120.010 119.300 -0.031 0.000 2.425 305 C HA -0.107 4.354 4.460 0.001 0.000 0.277 305 C C 2.664 177.573 174.990 -0.134 0.000 1.280 305 C CA 0.476 59.436 59.018 -0.096 0.000 1.744 305 C CB -0.865 26.772 27.740 -0.172 0.000 1.989 305 C HN 0.588 nan 8.230 nan 0.000 0.491 306 Q N -0.077 119.602 119.800 -0.200 0.000 2.084 306 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 306 Q C 1.983 177.899 176.000 -0.139 0.000 0.978 306 Q CA 1.699 57.359 55.803 -0.237 0.000 0.844 306 Q CB -0.534 28.023 28.738 -0.301 0.000 0.898 306 Q HN 0.721 nan 8.270 nan 0.000 0.426 307 F N 1.335 121.263 119.950 -0.037 0.000 2.146 307 F HA -0.121 4.406 4.527 0.001 0.000 0.298 307 F C 2.342 178.208 175.800 0.110 0.000 1.096 307 F CA 1.114 59.126 58.000 0.019 0.000 1.275 307 F CB -0.146 38.736 39.000 -0.198 0.000 1.008 307 F HN 0.139 nan 8.300 nan 0.000 0.480 308 E N -0.092 120.218 120.200 0.183 0.000 2.153 308 E HA -0.208 4.143 4.350 0.001 0.000 0.194 308 E C 1.471 178.115 176.600 0.074 0.000 0.988 308 E CA 1.304 57.779 56.400 0.126 0.000 0.811 308 E CB -0.238 29.483 29.700 0.035 0.000 0.746 308 E HN 0.350 nan 8.360 nan 0.000 0.466 309 D N 0.530 120.940 120.400 0.017 0.000 2.264 309 D HA -0.092 4.549 4.640 0.001 0.000 0.208 309 D C 1.695 177.982 176.300 -0.022 0.000 0.966 309 D CA 0.577 54.562 54.000 -0.025 0.000 0.864 309 D CB -0.005 40.752 40.800 -0.072 0.000 0.933 309 D HN 0.148 nan 8.370 nan 0.000 0.499 310 L N 0.062 121.290 121.223 0.009 0.000 2.291 310 L HA -0.061 4.280 4.340 0.001 0.000 0.214 310 L C 0.913 177.729 176.870 -0.090 0.000 1.120 310 L CA 0.023 54.840 54.840 -0.037 0.000 0.799 310 L CB -0.434 41.615 42.059 -0.016 0.000 0.925 310 L HN -0.041 nan 8.230 nan 0.000 0.446 311 N N 1.806 120.471 118.700 -0.058 0.000 2.414 311 N HA -0.034 4.706 4.740 0.001 0.000 0.268 311 N C 0.690 176.159 175.510 -0.067 0.000 1.286 311 N CA 0.722 53.721 53.050 -0.085 0.000 0.896 311 N CB 1.014 39.477 38.487 -0.040 0.000 1.093 311 N HN 0.108 nan 8.380 nan 0.000 0.480 312 K N 3.385 123.740 120.400 -0.075 0.000 2.372 312 K HA 0.092 4.413 4.320 0.001 0.000 0.200 312 K C 0.588 177.160 176.600 -0.046 0.000 1.022 312 K CA 0.331 56.584 56.287 -0.057 0.000 1.125 312 K CB -0.365 32.101 32.500 -0.057 0.000 0.855 312 K HN 0.824 nan 8.250 nan 0.000 0.524 313 R N 0.043 120.515 120.500 -0.046 0.000 2.782 313 R HA 0.317 4.657 4.340 0.001 0.000 0.293 313 R C 0.212 176.491 176.300 -0.036 0.000 1.333 313 R CA -0.566 55.513 56.100 -0.036 0.000 1.479 313 R CB 0.107 30.388 30.300 -0.031 0.000 1.306 313 R HN 0.052 nan 8.270 nan 0.000 0.654 314 K N 0.721 121.099 120.400 -0.037 0.000 2.211 314 K HA -0.168 4.153 4.320 0.001 0.000 0.204 314 K C 0.373 176.953 176.600 -0.034 0.000 1.047 314 K CA 1.882 58.146 56.287 -0.038 0.000 0.935 314 K CB 0.083 32.562 32.500 -0.034 0.000 0.728 314 K HN 0.303 nan 8.250 nan 0.000 0.452 315 D N -0.880 119.504 120.400 -0.027 0.000 2.194 315 D HA -0.069 4.572 4.640 0.001 0.000 0.204 315 D C 1.426 177.715 176.300 -0.018 0.000 0.964 315 D CA 1.162 55.149 54.000 -0.021 0.000 0.846 315 D CB 0.154 40.943 40.800 -0.018 0.000 0.962 315 D HN 0.124 nan 8.370 nan 0.000 0.490 316 T N -0.938 113.605 114.554 -0.018 0.000 3.040 316 T HA 0.099 4.449 4.350 0.001 0.000 0.252 316 T C 0.829 175.524 174.700 -0.009 0.000 1.064 316 T CA 0.169 62.263 62.100 -0.010 0.000 1.110 316 T CB 0.651 69.514 68.868 -0.009 0.000 0.921 316 T HN -0.078 nan 8.240 nan 0.000 0.480 317 K N 1.290 121.675 120.400 -0.024 0.000 2.468 317 K HA 0.428 4.748 4.320 0.001 0.000 0.252 317 K C -1.768 174.783 176.600 -0.082 0.000 0.932 317 K CA -0.525 55.743 56.287 -0.031 0.000 0.794 317 K CB 2.269 34.759 32.500 -0.017 0.000 1.241 317 K HN 0.003 nan 8.250 nan 0.000 0.428 318 E N 4.744 124.851 120.200 -0.155 0.000 2.171 318 E HA 0.287 4.638 4.350 0.001 0.000 0.271 318 E C -0.624 175.690 176.600 -0.477 0.000 0.916 318 E CA -0.869 55.328 56.400 -0.338 0.000 0.774 318 E CB 0.884 30.304 29.700 -0.466 0.000 1.128 318 E HN 0.396 nan 8.360 nan 0.000 0.403 319 I N 4.395 124.770 120.570 -0.325 0.000 2.365 319 I HA 0.141 4.312 4.170 0.001 0.000 0.291 319 I C -0.542 175.375 176.117 -0.333 0.000 1.004 319 I CA -0.449 60.736 61.300 -0.193 0.000 1.311 319 I CB 0.116 38.137 38.000 0.035 0.000 1.401 319 I HN 0.544 nan 8.210 nan 0.000 0.491 320 Y N 3.888 124.214 120.300 0.042 0.000 2.504 320 Y HA 0.325 4.875 4.550 0.001 0.000 0.339 320 Y C 0.730 176.613 175.900 -0.028 0.000 0.974 320 Y CA -0.545 57.561 58.100 0.011 0.000 1.232 320 Y CB 0.850 39.366 38.460 0.093 0.000 1.108 320 Y HN 0.425 nan 8.280 nan 0.000 0.509 321 T N 4.081 118.581 114.554 -0.091 0.000 2.837 321 T HA 0.378 4.729 4.350 0.001 0.000 0.285 321 T C -0.588 173.864 174.700 -0.415 0.000 0.984 321 T CA -0.689 61.305 62.100 -0.176 0.000 1.049 321 T CB 0.360 69.093 68.868 -0.225 0.000 0.947 321 T HN 0.511 nan 8.240 nan 0.000 0.472 322 H N 1.546 120.585 119.070 -0.050 0.000 2.679 322 H HA 0.311 4.867 4.556 0.001 0.000 0.360 322 H C -0.998 174.180 175.328 -0.250 0.000 1.105 322 H CA -0.687 55.314 56.048 -0.080 0.000 1.196 322 H CB 1.335 31.024 29.762 -0.121 0.000 1.636 322 H HN 0.475 nan 8.280 nan 0.000 0.531 323 F N 2.275 122.251 119.950 0.044 0.000 2.424 323 F HA 0.207 4.735 4.527 0.001 0.000 0.356 323 F C 1.087 176.871 175.800 -0.027 0.000 1.110 323 F CA -0.143 57.861 58.000 0.005 0.000 1.161 323 F CB 1.129 40.163 39.000 0.055 0.000 1.115 323 F HN 0.386 nan 8.300 nan 0.000 0.507 324 T N -0.220 114.357 114.554 0.038 0.000 2.916 324 T HA 0.499 4.850 4.350 0.001 0.000 0.292 324 T C -1.173 173.536 174.700 0.015 0.000 1.055 324 T CA -0.963 61.095 62.100 -0.069 0.000 1.009 324 T CB 1.620 70.290 68.868 -0.329 0.000 1.118 324 T HN 0.655 nan 8.240 nan 0.000 0.497 325 C N 2.220 121.515 119.300 -0.008 0.000 2.386 325 C HA 0.771 5.231 4.460 0.001 0.000 0.318 325 C C 1.680 176.654 174.990 -0.028 0.000 1.128 325 C CA -0.068 58.952 59.018 0.002 0.000 1.438 325 C CB -1.076 26.667 27.740 0.005 0.000 1.987 325 C HN 1.121 nan 8.230 nan 0.000 0.426 326 A N 3.352 126.162 122.820 -0.017 0.000 2.070 326 A HA -0.071 4.250 4.320 0.001 0.000 0.220 326 A C 2.021 179.572 177.584 -0.056 0.000 1.159 326 A CA 2.249 54.274 52.037 -0.020 0.000 0.656 326 A CB -0.513 18.495 19.000 0.014 0.000 0.800 326 A HN 1.059 nan 8.150 nan 0.000 0.453 327 T N -2.677 111.834 114.554 -0.073 0.000 3.113 327 T HA 0.048 4.399 4.350 0.001 0.000 0.256 327 T C 0.398 175.037 174.700 -0.102 0.000 1.131 327 T CA 0.504 62.537 62.100 -0.112 0.000 1.074 327 T CB -0.127 68.645 68.868 -0.159 0.000 0.944 327 T HN 0.286 nan 8.240 nan 0.000 0.516 328 D N 1.574 121.929 120.400 -0.075 0.000 2.411 328 D HA 0.254 4.894 4.640 0.001 0.000 0.225 328 D C 0.958 177.217 176.300 -0.069 0.000 1.156 328 D CA -0.135 53.826 54.000 -0.065 0.000 0.874 328 D CB 1.265 42.037 40.800 -0.048 0.000 1.034 328 D HN -0.002 nan 8.370 nan 0.000 0.502 329 T N 2.861 117.367 114.554 -0.079 0.000 2.684 329 T HA -0.202 4.148 4.350 0.001 0.000 0.267 329 T C 2.122 176.775 174.700 -0.077 0.000 1.036 329 T CA 2.439 64.482 62.100 -0.096 0.000 1.148 329 T CB -0.050 68.757 68.868 -0.101 0.000 0.863 329 T HN 0.568 nan 8.240 nan 0.000 0.436 330 K N 2.054 122.421 120.400 -0.055 0.000 2.103 330 K HA -0.107 4.213 4.320 0.001 0.000 0.207 330 K C 1.976 178.578 176.600 0.004 0.000 1.048 330 K CA 1.815 58.084 56.287 -0.030 0.000 0.930 330 K CB -1.193 31.284 32.500 -0.037 0.000 0.716 330 K HN 0.562 nan 8.250 nan 0.000 0.444 331 N N 0.467 119.161 118.700 -0.010 0.000 2.142 331 N HA -0.119 4.621 4.740 0.001 0.000 0.186 331 N C 1.788 177.323 175.510 0.041 0.000 1.023 331 N CA 1.676 54.741 53.050 0.024 0.000 0.852 331 N CB -0.013 38.469 38.487 -0.009 0.000 0.998 331 N HN 0.232 nan 8.380 nan 0.000 0.424 332 V N 1.458 121.359 119.914 -0.022 0.000 2.515 332 V HA -0.174 3.947 4.120 0.001 0.000 0.250 332 V C 2.601 178.694 176.094 -0.002 0.000 1.058 332 V CA 1.503 63.780 62.300 -0.039 0.000 1.064 332 V CB -0.595 31.184 31.823 -0.073 0.000 0.675 332 V HN 0.418 nan 8.190 nan 0.000 0.461 333 Q N -0.354 119.436 119.800 -0.018 0.000 2.050 333 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 333 Q C 2.164 178.236 176.000 0.121 0.000 0.980 333 Q CA 2.211 58.010 55.803 -0.006 0.000 0.840 333 Q CB -0.253 28.462 28.738 -0.039 0.000 0.898 333 Q HN 0.616 nan 8.270 nan 0.000 0.424 334 F N 0.081 120.027 119.950 -0.005 0.000 2.134 334 F HA -0.165 4.362 4.527 0.001 0.000 0.299 334 F C 1.824 177.621 175.800 -0.005 0.000 1.097 334 F CA 1.277 59.285 58.000 0.013 0.000 1.264 334 F CB -0.295 38.704 39.000 -0.001 0.000 1.001 334 F HN -0.073 nan 8.300 nan 0.000 0.479 335 V N -0.214 119.652 119.914 -0.080 0.000 2.379 335 V HA -0.261 3.860 4.120 0.001 0.000 0.245 335 V C 2.189 178.150 176.094 -0.223 0.000 1.044 335 V CA 1.945 64.040 62.300 -0.341 0.000 1.036 335 V CB -0.859 30.733 31.823 -0.384 0.000 0.664 335 V HN 0.420 nan 8.190 nan 0.000 0.453 336 F N 1.321 121.205 119.950 -0.111 0.000 2.234 336 F HA -0.174 4.354 4.527 0.001 0.000 0.299 336 F C 2.092 177.943 175.800 0.085 0.000 1.087 336 F CA 1.942 59.953 58.000 0.018 0.000 1.340 336 F CB -0.270 38.734 39.000 0.008 0.000 1.031 336 F HN 0.303 nan 8.300 nan 0.000 0.500 337 D N -0.214 120.262 120.400 0.126 0.000 2.123 337 D HA -0.204 4.436 4.640 0.001 0.000 0.196 337 D C 2.261 178.499 176.300 -0.104 0.000 0.992 337 D CA 1.456 55.535 54.000 0.132 0.000 0.833 337 D CB -0.166 40.700 40.800 0.109 0.000 0.954 337 D HN 0.273 nan 8.370 nan 0.000 0.455 338 A N -0.234 122.427 122.820 -0.265 0.000 1.898 338 A HA -0.082 4.238 4.320 0.001 0.000 0.216 338 A C 2.467 179.924 177.584 -0.212 0.000 1.181 338 A CA 1.314 53.198 52.037 -0.255 0.000 0.620 338 A CB -0.854 17.953 19.000 -0.322 0.000 0.819 338 A HN 0.215 nan 8.150 nan 0.000 0.442 339 V N -0.067 119.681 119.914 -0.278 0.000 2.282 339 V HA -0.284 3.836 4.120 0.001 0.000 0.249 339 V C 2.761 178.680 176.094 -0.293 0.000 1.057 339 V CA 2.632 64.774 62.300 -0.264 0.000 1.032 339 V CB -1.256 30.387 31.823 -0.300 0.000 0.645 339 V HN 0.617 nan 8.190 nan 0.000 0.447 340 T N -0.825 113.529 114.554 -0.334 0.000 2.821 340 T HA -0.174 4.177 4.350 0.001 0.000 0.267 340 T C 1.629 176.239 174.700 -0.149 0.000 1.046 340 T CA 1.525 63.517 62.100 -0.179 0.000 1.139 340 T CB -0.374 68.469 68.868 -0.042 0.000 0.871 340 T HN 0.467 nan 8.240 nan 0.000 0.454 341 D N 0.726 121.035 120.400 -0.153 0.000 2.144 341 D HA -0.045 4.596 4.640 0.001 0.000 0.199 341 D C 2.167 178.376 176.300 -0.151 0.000 0.984 341 D CA 0.526 54.446 54.000 -0.133 0.000 0.834 341 D CB -0.407 40.328 40.800 -0.109 0.000 0.955 341 D HN 0.191 nan 8.370 nan 0.000 0.465 342 V N 0.868 120.656 119.914 -0.211 0.000 2.427 342 V HA -0.181 3.939 4.120 0.001 0.000 0.248 342 V C 2.414 178.355 176.094 -0.256 0.000 1.051 342 V CA 0.956 63.066 62.300 -0.316 0.000 1.048 342 V CB -0.236 31.213 31.823 -0.623 0.000 0.666 342 V HN 0.205 nan 8.190 nan 0.000 0.456 343 I N -0.570 119.877 120.570 -0.205 0.000 2.202 343 I HA -0.202 3.969 4.170 0.001 0.000 0.242 343 I C 2.340 178.382 176.117 -0.125 0.000 1.091 343 I CA 1.176 62.386 61.300 -0.149 0.000 1.368 343 I CB -0.358 37.568 38.000 -0.124 0.000 1.058 343 I HN 0.206 nan 8.210 nan 0.000 0.410 344 I N 1.695 122.191 120.570 -0.124 0.000 2.163 344 I HA -0.322 3.848 4.170 0.001 0.000 0.243 344 I C 3.033 179.101 176.117 -0.082 0.000 1.085 344 I CA 2.126 63.363 61.300 -0.105 0.000 1.347 344 I CB -1.743 36.193 38.000 -0.106 0.000 1.044 344 I HN 0.226 nan 8.210 nan 0.000 0.408 345 K N 0.601 120.953 120.400 -0.081 0.000 2.147 345 K HA -0.125 4.195 4.320 0.001 0.000 0.205 345 K C 1.716 178.294 176.600 -0.036 0.000 1.049 345 K CA 1.640 57.895 56.287 -0.053 0.000 0.936 345 K CB -1.022 31.450 32.500 -0.046 0.000 0.722 345 K HN 0.424 nan 8.250 nan 0.000 0.446 346 N N -0.204 118.467 118.700 -0.048 0.000 2.463 346 N HA -0.006 4.735 4.740 0.001 0.000 0.181 346 N C 0.700 176.199 175.510 -0.018 0.000 1.078 346 N CA 1.041 54.081 53.050 -0.016 0.000 0.902 346 N CB 0.282 38.765 38.487 -0.007 0.000 0.970 346 N HN 0.703 nan 8.380 nan 0.000 0.451 347 N N -0.325 118.352 118.700 -0.039 0.000 2.622 347 N HA 0.557 5.298 4.740 0.001 0.000 0.304 347 N C -0.232 175.251 175.510 -0.044 0.000 1.844 347 N CA 0.399 53.426 53.050 -0.040 0.000 0.886 347 N CB -0.052 38.401 38.487 -0.056 0.000 1.366 347 N HN 0.169 nan 8.380 nan 0.000 0.491 348 L N 0.000 121.202 121.223 -0.035 0.000 2.949 348 L HA 0.000 4.340 4.340 0.001 0.000 0.249 348 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 348 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502